Back to Compounds

Showing Compound 3-Aminoisobutanoic acid (FDB023248)

Record Information
Version1.0
Creation date2011-09-21 00:26:54 UTC
Update date2019-11-26 03:21:08 UTC
Primary IDFDB023248
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Aminoisobutanoic acid
Description3-Aminoisobutanoic acid, also known as b-aminoisobutyrate or 2-methyl-beta-alanine, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. 3-Aminoisobutanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Aminoisobutanoic acid exists in all eukaryotes, ranging from yeast to humans. 3-Aminoisobutanoic acid has been detected, but not quantified in, milk (cow). This could make 3-aminoisobutanoic acid a potential biomarker for the consumption of these foods. 3-Aminoisobutanoic acid is a potentially toxic compound.
CAS Number144-90-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-(Aminomethyl)propionic acidChEBI
2-Methyl-beta-alanineChEBI
3-Amino-2-methylpropanoateChEBI
3-AminoisobutanoateChEBI
alpha-Methyl-beta-alanineChEBI
BAIBChEBI
beta-Aminoisobutyric acidChEBI
DL-beta-Aminoisobutyric acidChEBI
2-(Aminomethyl)propionateGenerator
2-Methyl-b-alanineGenerator
2-Methyl-β-alanineGenerator
3-Amino-2-methylpropanoic acidGenerator
a-Methyl-b-alanineGenerator
Α-methyl-β-alanineGenerator
b-AminoisobutyrateGenerator
b-Aminoisobutyric acidGenerator
beta-AminoisobutyrateGenerator
Β-aminoisobutyrateGenerator
Β-aminoisobutyric acidGenerator
DL-b-AminoisobutyrateGenerator
DL-b-Aminoisobutyric acidGenerator
DL-beta-AminoisobutyrateGenerator
DL-Β-aminoisobutyrateGenerator
DL-Β-aminoisobutyric acidGenerator
3-Aminoisobutyric acidHMDB
(+/-)-3-amino-2-methylpropanoateHMDB
(+/-)-3-amino-2-methylpropanoic acidHMDB
(+/-)-3-aminoisobutyric acidHMDB
(+/-)-b-aminoisobutyric acidHMDB
(+/-)-beta-aminoisobutyric acidHMDB
3-Amino-isobutanoateHMDB
3-Amino-isobutanoic acidHMDB
DL-2-Methyl-b-alanineHMDB
DL-2-Methyl-beta-alanineHMDB
DL-3-Amino-2-methylpropionic acidHMDB
DL-3-Aminoisobutyric acidHMDB
3-Aminoisobutyric acid, (+-)-isomerHMDB
DL-3-Aminoisobutyric acid monohydrateHMDB
3-Aminoisobutyric acid, (S)-isomerHMDB
3-Aminoisobutyric acid, tritium-labeledHMDB
3-Aminoisobutyric acid, (R)-isomerHMDB
3-AminoisobutyrateHMDB
3-Aminoisobutanoic acidChEBI
(+/-)-3-Amino-2-methylpropanoatehmdb
(+/-)-3-Amino-2-methylpropanoic acidhmdb
(+/-)-3-Aminoisobutyric acidhmdb
(+/-)-b-Aminoisobutyric acidhmdb
(+/-)-beta-Aminoisobutyric acidhmdb
3-amino-2-MethylpropanoateChEBI
3-amino-2-Methylpropanoic acidGenerator
3-amino-IsobutanoateHMDB
3-amino-Isobutanoic acidHMDB
DL-β-aminoisobutyrateGenerator
DL-β-aminoisobutyric acidGenerator
α-methyl-β-alanineGenerator
β-aminoisobutyrateGenerator
β-aminoisobutyric acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility367 g/LALOGPS
logP-3ALOGPS
logP-2.6ChemAxon
logS0.55ALOGPS
pKa (Strongest Acidic)4.17ChemAxon
pKa (Strongest Basic)10.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.28 m³·mol⁻¹ChemAxon
Polarizability10.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H9NO2
IUPAC name3-amino-2-methylpropanoic acid
InChI IdentifierInChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChI KeyQCHPKSFMDHPSNR-UHFFFAOYSA-N
Isomeric SMILESCC(CN)C(O)=O
Average Molecular Weight103.1198
Monoisotopic Molecular Weight103.063328537
Classification
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Aminoisobutanoic acid, 1 TMS, GC-MS Spectrumsplash10-001i-3900000000-9d996f1ef303093bc6f2Spectrum
GC-MS3-Aminoisobutanoic acid, 2 TMS, GC-MS Spectrumsplash10-0udi-1900000000-599e217ab2fffbcaedcfSpectrum
GC-MS3-Aminoisobutanoic acid, 3 TMS, GC-MS Spectrumsplash10-00di-2920000000-235394017181e4a1ccc4Spectrum
GC-MS3-Aminoisobutanoic acid, non-derivatized, GC-MS Spectrumsplash10-00di-2920000000-235394017181e4a1ccc4Spectrum
GC-MS3-Aminoisobutanoic acid, non-derivatized, GC-MS Spectrumsplash10-001i-3900000000-9d996f1ef303093bc6f2Spectrum
GC-MS3-Aminoisobutanoic acid, non-derivatized, GC-MS Spectrumsplash10-0udi-1900000000-599e217ab2fffbcaedcfSpectrum
GC-MS3-Aminoisobutanoic acid, non-derivatized, GC-MS Spectrumsplash10-00dr-2900000000-83730a256456aac8055aSpectrum
GC-MS3-Aminoisobutanoic acid, non-derivatized, GC-MS Spectrumsplash10-0udi-0900000000-ecf6ec14beb319448103Spectrum
Predicted GC-MS3-Aminoisobutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-89dae4e73d997d89e2e6Spectrum
Predicted GC-MS3-Aminoisobutanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ar-9200000000-0eb92539979a9fa36dbdSpectrum
Predicted GC-MS3-Aminoisobutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-000i-9200000000-1212facd6e8f1c4ede252012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0udi-6900000000-8b7d740c75c4269768972012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0udi-4900000000-68b30ab5196763854bfb2012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positivesplash10-0udr-5900000000-d8bec01eb9aa047f87d02012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negativesplash10-0udi-2900000000-d13f4bc606699ca79bda2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0udi-2900000000-d13f4bc606699ca79bda2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , negativesplash10-0uk9-5900000000-7eb5bc6532d9dac5e48f2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udr-5900000000-d8bec01eb9aa047f87d02017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-0udr-9600000000-62b406ac77af506e283f2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-51dcbe7a91ec6bab7de72021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-052r-9100000000-436a48cfb190f66f3cfd2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-c08aec8a984928aab1fe2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0udr-9600000000-ad7d786f0ec8c44f3fc02021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0a4i-9000000000-807636fd22c8a825cf992021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0005-9000000000-7b1d59b93a2cf2e3d2272021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-9000000000-76fac621e514a8431dde2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-6741b7945eaeb59dabe72021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ee2e36c82cc2d0055dd92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0uk9-6900000000-e732000e724d2d12a42f2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-9400000000-e80e2eb321cf19f4e2992016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000f-9000000000-9649dec1f6afdd5b12c62016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-aaf9fc6ded63400c1d6d2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2900000000-6f58da61e2ae030dbbad2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-9600000000-ba32a8e8fca536c360232016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-e756dcf352426858cb712016-09-12View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, D2O, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, D2O, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
ChemSpider ID58481
ChEMBL IDNot Available
KEGG Compound IDC05145
Pubchem Compound ID64956
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03911
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID41519
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
NameSMPDB LinkKEGG Link
Pyrimidine MetabolismSMP00046 map00240
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference