Record Information
Version1.0
Creation Date2016-06-03 12:15:48 UTC
Update Date2016-11-09 01:23:08 UTC
Accession NumberCHEM044454
Identification
Common Name(R)-(4-hydroxyphenyl)[(3-methoxy-1-methyl-3-oxoprop-1-enyl)amino]acetic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
2-(4-Hydroxyphenyl)-2-{[(2Z)-4-methoxy-4-oxobut-2-en-2-yl]amino}acetateGenerator
Chemical FormulaC13H15NO5
Average Molecular Mass265.265 g/mol
Monoisotopic Mass265.095 g/mol
CAS Registry NumberNot Available
IUPAC Name2-(4-hydroxyphenyl)-2-{[(2Z)-4-methoxy-4-oxobut-2-en-2-yl]amino}acetic acid
Traditional Name(4-hydroxyphenyl)({[(2Z)-4-methoxy-4-oxobut-2-en-2-yl]amino})acetic acid
SMILES[H]\C(=C(/C)NC(C(O)=O)C1=CC=C(O)C=C1)C(=O)OC
InChI IdentifierInChI=1S/C13H15NO5/c1-8(7-11(16)19-2)14-12(13(17)18)9-3-5-10(15)6-4-9/h3-7,12,14-15H,1-2H3,(H,17,18)/b8-7-
InChI KeyVXLHFWHJVCLKPT-FPLPWBNLSA-N
Chemical Taxonomy
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
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Phenol
  • Fatty acid ester
  • Fatty acyl
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Vinylogous amide
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Methyl ester
  • Amino acid
  • Carboxylic acid ester
  • Secondary amine
  • Enamine
  • Secondary aliphatic amine
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.7 g/LALOGPS
logP1.83ALOGPS
logP1.3ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.86 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity68.71 m³·mol⁻¹ChemAxon
Polarizability26.25 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-015a-0090000000-f29e009855864390c89dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-2980000000-140012b3b559c0f5aab6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lya-3900000000-8a129d8de16bdeaa24bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03e9-0090000000-57cdbfecdf10fb64864dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03la-0390000000-b3a04791db23f2db29c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02tl-7930000000-8d1b07c9970af2303828Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6857960
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available