indole-3-acetyl-glutamate (CHEM042261)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:56:40 UTC
Update Date2016-11-09 01:22:38 UTC
Accession NumberCHEM042261
Identification
Common Nameindole-3-acetyl-glutamate
ClassSmall Molecule
DescriptionA dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of N-(indole-3-acetyl)glutamic acid.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Indole-3-acetyl-glutamateChEBI
Indole-3-acetyl-glutamate(2-)ChEBI
N-(indol-3-Ylacetyl)glutamate(2-)ChEBI
Indole-3-acetyl-glutamic acidGenerator
Indole-3-acetyl-glutamic acid(2-)Generator
N-(indol-3-Ylacetyl)glutamic acid(2-)Generator
N-(Indole-3-acetyl)glutamic acid(2-)Generator
Indole-3-acetyl-gluMetaCyc
IAA-gluMetaCyc
Chemical FormulaC15H14N2O5
Average Molecular Mass302.287 g/mol
Monoisotopic Mass302.091 g/mol
CAS Registry NumberNot Available
IUPAC Name2-[2-(1H-indol-3-yl)acetamido]pentanedioate
Traditional Name2-[2-(1H-indol-3-yl)acetamido]pentanedioate
SMILES[O-]C(=O)CCC(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O
InChI IdentifierInChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/p-2
InChI KeyYRKLGWOHYXIKSF-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamic acid and derivatives
Alternative Parents
Substituents
  • Glutamic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Dicarboxylic acid or derivatives
  • Substituted pyrrole
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Hydrocarbon derivative
  • Carbonyl group
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.59 g/LALOGPS
logP1.35ALOGPS
logP0.82ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.65ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area125.15 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity98.21 m³·mol⁻¹ChemAxon
Polarizability29.39 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
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 IDHMDB0304379
FooDB IDFDB030924
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDINDOLE-3-ACETYL-GLU
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24784939
ChEBI ID133516
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available