Record Information
Version1.0
Creation date2011-09-21 00:26:19 UTC
Update date2018-05-28 18:36:09 UTC
Primary IDFDB023206
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Aminoacrylic acid
DescriptionDehydroalanine (or (alpha)-(beta)-di-dehydroalanine) is an uncommon amino acid found in peptides of microbial origin (an unsaturated amino acid). [HMDB]
CAS Number28453-71-6
Structure
Thumb
Synonyms
SynonymSource
2,3-DidehydroalanineChEBI
2-AminoacrylateChEBI
alpha,beta-DehydroalanineChEBI
Anhydroserine2-aminopropenoic acidChEBI
DehydroalanineChEBI
2-Aminoprop-2-enoateKegg
a,b-DehydroalanineGenerator
Α,β-dehydroalanineGenerator
Anhydroserine2-aminopropenoateGenerator
2-Aminoprop-2-enoic acidGenerator
(alpha)-(beta)-Di-dehydroalanineHMDB
a-b-Di-dehydroalanineHMDB
alpha-beta-Di-dehydroalanineHMDB
alpha-AminoacrylateHMDB
(alpha)-(beta)-di-dehydroalaninehmdb
2-Aminoacrylic acidhmdb
a-b-di-dehydroalaninehmdb
alpha-beta-di-dehydroalaninehmdb
α,β-dehydroalanineGenerator
Predicted Properties
PropertyValueSource
Water Solubility233 g/LALOGPS
logP-0.13ALOGPS
logP-2.9ChemAxon
logS0.43ALOGPS
pKa (Strongest Acidic)2.58ChemAxon
pKa (Strongest Basic)8.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.92 m³·mol⁻¹ChemAxon
Polarizability7.72 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H5NO2
IUPAC name2-aminoprop-2-enoic acid
InChI IdentifierInChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)
InChI KeyUQBOJOOOTLPNST-UHFFFAOYSA-N
Isomeric SMILESNC(=C)C(O)=O
Average Molecular Weight87.0773
Monoisotopic Molecular Weight87.032028409
Classification
Description belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Enamine
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
Spectrum TypeDescriptionSplash Key
ChemSpider ID110510
ChEMBL IDNot Available
KEGG Compound IDC02218
Pubchem Compound ID123991
Pubchem Substance IDNot Available
ChEBI ID17123
Phenol-Explorer IDNot Available
DrugBank IDDB02688
HMDB IDHMDB03609
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID39352
KNApSAcK IDNot Available
HET IDDHA
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDDehydroalanine
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
Enzymes
NameGene NameUniProt ID
L-serine dehydratase/L-threonine deaminaseSDSP20132
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference