2-Aminobut-2-enoate (PAMDB004138)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB004138
Identification
Name: 2-Aminobut-2-enoate
Description:Conjugate base of 2-aminobut-2-enoic acid
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • (2Z)-2-Aminobut-2-enoate
  • (2Z)-2-Aminobut-2-enoic acid
  • (Z)-2-Aminobutenoate
  • (Z)-2-Aminobutenoic acid
  • (Z)-Dehydrobutyrine
  • (Z)2,3-Didehydrobutyrine
  • 2-Aminobut-2-enoic acid
  • 2-Ammoniobut-2-enoate
  • 2-Ammoniobut-2-enoic acid
  • a,b-Dehydroaminobutyrate
  • a,b-Dehydroaminobutyric acid
  • alpha,beta-Dehydroaminobutyrate
  • alpha,beta-Dehydroaminobutyric acid
  • Anhydrothreonine
  • α,β-dehydroaminobutyrate
  • α,β-dehydroaminobutyric acid
Chemical Formula: C4H7NO2
Average Molecular Weight: 101.1039
Monoisotopic Molecular Weight: 101.047678473
InChI Key: PAWSVPVNIXFKOS-IHWYPQMZSA-N
InChI:InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-
CAS number: 71018-10-5
IUPAC Name:(2Z)-2-aminobut-2-enoic acid
Traditional IUPAC Name: Z-dehydrobutyrine
SMILES:C\C=C(/N)C(O)=O
Chemical Taxonomy
Taxonomy DescriptionThis compound 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).
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Carboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct Parent Alpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Amino fatty acid
  • Fatty acyl
  • Fatty acid
  • Unsaturated fatty acid
  • Monocarboxylic acid or derivatives
  • Enamine
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility188.0 mg/mLALOGPS
logP0.26ALOGPS
logP-2.5ChemAxon
logS0.27ALOGPS
pKa (Strongest Acidic)2.88ChemAxon
pKa (Strongest Basic)8.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.59 m3·mol-1ChemAxon
Polarizability9.75 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Cytoplasm
Reactions:
L-Threonine + 2-Aminobut-2-enoate + 2-Iminobutanoate + Water <> 2-Ketobutyric acid + Ammonia
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pb9-9200000000-c0316113ab7015d6e1f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-54a3fe3b45654f66a2c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-8d871dc458743ae66dc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-4900000000-dc956c23c91dd13ef355View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-9500000000-580439f60c052759d0bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zg0-9000000000-7182f1e4996b02cd2950View in MoNA
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI ID18820
HMDB IDNot Available
Pubchem Compound ID23657869
Kegg IDC17234
ChemSpider ID4952645
Wikipedia IDNot Available
BioCyc IDNot Available