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Showing Compound 2,3-Diaminopropionic acid (FDB022790)

Record Information
Version1.0
Creation date2011-09-21 00:19:39 UTC
Update date2015-10-09 22:31:31 UTC
Primary IDFDB022790
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,3-Diaminopropionic acid
Description2,3-Diaminopropionic acid, also known as L-2,3-diaminopropanoate or Dpr, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. 2,3-Diaminopropionic acid exists in all living organisms, ranging from bacteria to humans. 2,3-Diaminopropionic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 2,3-diaminopropionic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2,3-Diaminopropionic acid.
CAS Number4033-39-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
DprChEBI
L-2,3-DiaminopropanoateChEBI
L-2,3-Diaminopropanoic acidChEBI
L-2,3-DiaminopropionateChEBI
L-2,3-Diaminopropionic acidChEBI
3-Amino-L-alanineKegg
(S)-2,3-DiaminopropanoateKegg
(S)-2,3-Diaminopropanoic acidGenerator
2,3-DiaminopropionateGenerator
2,3-Diaminopropanoic acidMeSH
2,3-Diaminopropionic acid, (D)-isomerMeSH
2,3-Diaminopropionic acid, (DL)-isomerMeSH
2,3-Diaminopropionic acid, (DL)-isomer, monohydrochlorideMeSH
2,3-Diaminopropionic acid, (L)-isomerMeSH
2,3-Diaminopropionic acid, (L)-isomer, monohydrochlorideMeSH
2-Amino-beta-alanineMeSH
3-AminoalanineMeSH
alpha,beta-Diaminopropionic acidMeSH
beta-AminoalanineMeSH
(2S)-2,3-DiaminopropanoateHMDB
(2S)-2,3-Diaminopropanoic acidHMDB
2,3-Diamino-propionateGenerator, HMDB
2,3-Diaminopropionic acidMeSH
(2S)-2,3-diaminopropanoatehmdb
(2S)-2,3-diaminopropanoic acidhmdb
3-amino-L-alaninehmdb
Predicted Properties
PropertyValueSource
Water Solubility352 g/LALOGPS
logP-3.9ALOGPS
logP-4ChemAxon
logS0.53ALOGPS
pKa (Strongest Acidic)2.1ChemAxon
pKa (Strongest Basic)9.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.7 m³·mol⁻¹ChemAxon
Polarizability9.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H8N2O2
IUPAC name(2S)-2,3-diaminopropanoic acid
InChI IdentifierInChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1
InChI KeyPECYZEOJVXMISF-REOHCLBHSA-N
Isomeric SMILESNC[C@H](N)C(O)=O
Average Molecular Weight104.1078
Monoisotopic Molecular Weight104.05857751
Classification
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

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
Predicted GC-MS2,3-Diaminopropionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-053r-9000000000-c5fc8b7f3049c78db259Spectrum
Predicted GC-MS2,3-Diaminopropionic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0089-9400000000-ac9c548fe4984f658b4dSpectrum
Predicted GC-MS2,3-Diaminopropionic 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-9100000000-0d9790594001471b30ed2012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-00di-9100000000-afc3c837d4193aee82882012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0pi9-9700000000-9694425dfef5b5a9b6a82012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-9000000000-47e5a6d43d4dd903ad2a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0umi-9200000000-cdbef0d4f417da3f4d682021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9500000000-453d4ec5b3b3fffa75c02021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0uk9-9700000000-556093b8c1142db10ca32021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-28b689d61557d0156a332021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-729b5b8797f416bce2132021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-052r-9000000000-b1c23d0d8fa20eb4b0502021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-2079e63ab371d840a83b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-052f-9000000000-3f1fb8b7029a044c119e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-052r-9000000000-168277f796b98136571f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-deccf086827986dca60b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-bf1eba665b4e9f152c2f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-89f7476682642125bf802021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-9300000000-ab5e7bbdd93c337080142017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-9a0039635b417ed575052017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-092731a1c0c67993ca402017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3900000000-06bcb0fa2d300aaf959b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-9800000000-aa154fa977a53ab8cfad2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abl-9000000000-a1904446aa10d46b72282017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9100000000-bf29a0689dc1d006323e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-8630c46c35decca03a432021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-7df0d544cdfbca8fa8832021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, 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
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
ChemSpider ID87849
ChEMBL IDCHEMBL103247
KEGG Compound IDC03401
Pubchem Compound ID97328
Pubchem Substance IDNot Available
ChEBI ID6153
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02006
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDDPP
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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference