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Record Information
Version1.0
Creation date2015-05-07 18:43:26 UTC
Update date2019-11-26 03:21:37 UTC
Primary IDFDB030157
Secondary Accession Numbers
  • FDB022878
Chemical Information
FooDB Name(S)-3-amino-2-methylpropanoate
Description(s)-b-aminoisobutyric acid, also known as (S)-3-amino-2-methylpropanoic acid or L-3-amino-isobutanoate, belongs to beta amino acids and derivatives class of compounds. Those are amino acids having a (-NH2) group attached to the beta carbon atom. Thus, (s)-b-aminoisobutyric acid is considered to be a fatty acid lipid molecule (s)-b-aminoisobutyric acid is soluble (in water) and a weakly acidic compound (based on its pKa). (s)-b-aminoisobutyric acid can be found in a number of food items such as canada blueberry, sea-buckthornberry, groundcherry, and oriental wheat, which makes (s)-b-aminoisobutyric acid a potential biomarker for the consumption of these food products (s)-b-aminoisobutyric acid can be found primarily in blood, feces, and urine (s)-b-aminoisobutyric acid exists in all living organisms, ranging from bacteria to humans. In humans, (s)-b-aminoisobutyric acid is involved in the valine, leucine and isoleucine degradation (s)-b-aminoisobutyric acid is also involved in several metabolic disorders, some of which include isobutyryl-coa dehydrogenase deficiency, 3-hydroxyisobutyric aciduria, 3-methylglutaconic aciduria type I, and methylmalonic aciduria.
CAS Number4249-19-8
Structure
Thumb
Synonyms
SynonymSource
(S)-3-Amino-2-methylpropanoic acidChEBI
(S)-3-Amino-isobutanoic acidChEBI
(S)-3-Amino-isobutyric acidChEBI
L-3-Amino-isobutanoic acidChEBI
L-3-Amino-isobutyric acidChEBI
(S)-3-AminoisobutyrateKegg
L-3-AminoisobutyrateKegg
(S)-3-AminoisobutanoateKegg
(S)-3-Amino-2-methylpropanoateKegg
(S)-beta-AminoisobutyrateKegg
(S)-3-Amino-isobutanoateGenerator
(S)-3-Amino-isobutyrateGenerator
L-3-Amino-isobutanoateGenerator
L-3-Amino-isobutyrateGenerator
(S)-3-Aminoisobutyric acidGenerator
L-3-Aminoisobutyric acidGenerator
(S)-3-Aminoisobutanoic acidGenerator
(S)-b-AminoisobutyrateGenerator
(S)-b-Aminoisobutyric acidGenerator
(S)-Β-aminoisobutyrateGenerator
(S)-Β-aminoisobutyric acidGenerator
(+)-a-Methyl-b-alanineHMDB
(+)-alpha-Methyl-beta-alanineHMDB
(+)-b-Aminoisobutyric acidHMDB
(+)-beta-Aminoisobutyric acidHMDB
(S)-3-Amino-2-methyl-propanoateHMDB
(S)-3-Amino-2-methyl-propanoic acidHMDB
L-2-Methyl-b-alanineHMDB
L-2-Methyl-beta-alanineHMDB
L-3-Amino-2-methylpropanoateHMDB
L-3-Amino-2-methylpropanoic acidHMDB
L-3-Amino-2-methylpropionic acidHMDB
L-b-AminoisobutyrateHMDB
L-b-Aminoisobutyric acidHMDB
L-beta-AminoisobutyrateHMDB
L-beta-Aminoisobutyric acidHMDB
S-b-AminoisobutyrateHMDB
S-beta-AminoisobutyrateHMDB
S-beta-Aminoisobutyric acidHMDB
(S)-beta-Aminoisobutyric acidChEBI
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 name(2S)-3-amino-2-methylpropanoic acid
InChI IdentifierInChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
InChI KeyQCHPKSFMDHPSNR-VKHMYHEASA-N
Isomeric SMILESC[C@@H](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

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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
Predicted GC-MS(S)-beta-Aminoisobutyric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-59e52601f90d8e636d61Spectrum
Predicted GC-MS(S)-beta-Aminoisobutyric acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ar-9200000000-0eb92539979a9fa36dbdSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, negativesplash10-0udi-1900000000-aaccebe5d4a868bc32bfSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-0udi-2900000000-4f4e49fe169d5c21efc1Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-0udi-4900000000-f32e82420f5efb60456eSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-0uk9-6900000000-cb0ef82b397e24372142Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-0uk9-8900000000-31fc31847c8771693d15Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-0fk9-9600000000-6379643466e30660a05bSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-00di-9300000000-97e8a7125780e41fceafSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, negativesplash10-05fr-9200000000-8f0488fe62603d121536Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, negativesplash10-0ab9-9100000000-84e07fbee3e332502265Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, negativesplash10-0a4i-9000000000-3634b730902e2e080b56Spectrum
MS/MSLC-MS/MS Spectrum - n/a 7V, negativesplash10-00di-9000000000-1b9078e3902a11473fa0Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-0udi-1900000000-76d19f44560e6b1b6f80Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-0udi-1900000000-bd4e85f35b448a2b7540Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-0udi-2900000000-b1371ec53be10ec9c411Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-0udi-3900000000-d16b3475fcdfed5038d5Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-0udi-4900000000-cd34930bbcb805c7525fSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-0udr-5900000000-4b73ac1046680185a981Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-0udr-6900000000-a911da27982a560a6cf1Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-0udr-8900000000-91a255aae27e4e4aabb8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-9300000000-30669ed04aadf3d3f040Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-9000000000-ca65637476e64152c44eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-04d1648391d3f90db226Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3900000000-ec54fcce079024a62344Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-9500000000-0394f399cdf5df93c5dfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-d0c495c908ed905558a2Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
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
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference