Record Information
Version2.0
Creation Date2015-07-03 14:05:03 -0600
Update Date2015-09-17 15:41:59 -0600
Secondary Accession Numbers
  • ECMDB23934
Identification
Name:2-Iminopropanoate
DescriptionA monocarboxylic acid anion that is the conjugate base of 2-iminopropionic acid, obtained by deprotonation of the carboxy group
Structure
Thumb
Synonyms:
  • 2-Iminiopropionate
  • 2-Iminiopropionic acid
  • 2-Iminopropanoate
  • 2-Iminopropanoic acid
Chemical Formula:C3H4NO2
Weight:Average: 86.071
Monoisotopic: 86.024751953
InChI Key:DUAWRLXHCUAWMK-UHFFFAOYSA-M
InChI:InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)/p-1
CAS number:Not Available
IUPAC Name:2-iminiumylpropanoate
Traditional IUPAC Name:2-iminiopropanoate
SMILES:CC(=N)C([O-])=O
Chemical Taxonomy
Description belongs to the class of organic compounds known as ketimines. These are organic compounds bearing the ketimine functional group, with the general structure R2C=NR' ( R is not a hydrogen ).
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassImines
Direct ParentKetimines
Alternative Parents
Substituents
  • Ketimine
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
State:Not Available
Charge:-1
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility83.5 g/LALOGPS
logP-1.1ALOGPS
logP-0.43ChemAxon
logS-0.23ALOGPS
pKa (Strongest Acidic)4.1ChemAxon
pKa (Strongest Basic)3.32ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area65.72 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.1 m³·mol⁻¹ChemAxon
Polarizability7.73 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
SMPDB Pathways:
D-serine degradationPW002101 ThumbThumb?image type=greyscaleThumb?image type=simple
L-cysteine degradationPW002110 ThumbThumb?image type=greyscaleThumb?image type=simple
Nitrogen metabolismPW000755 ThumbThumb?image type=greyscaleThumb?image type=simple
Sulfur metabolismPW000922 ThumbThumb?image type=greyscaleThumb?image type=simple
Tryptophan metabolismPW000815 ThumbThumb?image type=greyscaleThumb?image type=simple
serine biosynthesis and metabolismPW000809 ThumbThumb?image type=greyscaleThumb?image type=simple
sulfur metabolism (butanesulfonate)PW000923 ThumbThumb?image type=greyscaleThumb?image type=simple
sulfur metabolism (ethanesulfonate)PW000925 ThumbThumb?image type=greyscaleThumb?image type=simple
sulfur metabolism (isethionate)PW000926 ThumbThumb?image type=greyscaleThumb?image type=simple
sulfur metabolism (methanesulfonate)PW000927 ThumbThumb?image type=greyscaleThumb?image type=simple
sulfur metabolism (propanesulfonate)PW000924 ThumbThumb?image type=greyscaleThumb?image type=simple
tryptophan metabolism IIPW001916 ThumbThumb?image type=greyscaleThumb?image type=simple
KEGG Pathways:
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-db36a57fd8d1e4a7bd20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000m-9000000000-83912bcc1ac3ce545eccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-6a781f9d080214e1eddcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-7de8b9aefb74a46984afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-4ccc254ed6785857b9ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05g0-9000000000-b6776e3112dc65d020bbView in MoNA
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID44400
HMDB IDNot Available
Pubchem Compound ID5288980
Kegg IDC20904
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available