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Record Information
Version2.0
Created at2024-09-11 23:18:31 UTC
Updated at2024-09-11 23:18:31 UTC
NP-MRD IDNP0339737
Secondary Accession NumbersNone
Natural Product Identification
Common Nameindole-3-acetyl-glutamate
DescriptionIndole-3-acetyl-glutamate 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. indole-3-acetyl-glutamate was first documented in 2000 (PMID: 10859188). Based on a literature review very few articles have been published on indole-3-acetyl-glutamate.
Structure
Thumb
Synonyms
ValueSource
Indole-3-acetyl-glutamic acidGenerator
Chemical FormulaC15H14N2O5
Average Mass302.2870 Da
Monoisotopic Mass302.09137 Da
IUPAC Name2-[2-(1H-indol-3-yl)acetamido]pentanedioate
Traditional Name2-[2-(1H-indol-3-yl)acetamido]pentanedioate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)CCC(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O
InChI Identifier
InChI=1/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-UHFFFAOYNA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as glutamic acid and derivatives. These 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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.82ChemAxon
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
Polarizability29.4 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Tam YY, Epstein E, Normanly J: Characterization of auxin conjugates in Arabidopsis. Low steady-state levels of indole-3-acetyl-aspartate, indole-3-acetyl-glutamate, and indole-3-acetyl-glucose. Plant Physiol. 2000 Jun;123(2):589-96. doi: 10.1104/pp.123.2.589. [PubMed:10859188 ]