indole-3-acetyl-methionine (CHEM042266)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:56:48 UTC
Update Date2016-11-09 01:22:38 UTC
Accession NumberCHEM042266
Identification
Common Nameindole-3-acetyl-methionine
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-[1-Carboxy-3-(methylsulfanyl)propyl]-2-(1H-indol-3-yl)ethanecarboximidic acidGenerator
N-[1-Carboxy-3-(methylsulphanyl)propyl]-2-(1H-indol-3-yl)ethanecarboximidateGenerator
N-[1-Carboxy-3-(methylsulphanyl)propyl]-2-(1H-indol-3-yl)ethanecarboximidic acidGenerator
Indole-3-acetyl-metMetaCyc
IAA-metMetaCyc
Chemical FormulaC15H17N2O3S
Average Molecular Mass305.370 g/mol
Monoisotopic Mass305.097 g/mol
CAS Registry NumberNot Available
IUPAC Name2-[2-(1H-indol-3-yl)acetamido]-4-(methylsulfanyl)butanoate
Traditional Name2-[2-(1H-indol-3-yl)acetamido]-4-(methylsulfanyl)butanoate
SMILESCSCCC(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O
InChI IdentifierInChI=1S/C15H18N2O3S/c1-21-7-6-13(15(19)20)17-14(18)8-10-9-16-12-5-3-2-4-11(10)12/h2-5,9,13,16H,6-8H2,1H3,(H,17,18)(H,19,20)/p-1
InChI KeyYPMYDSHISNOZST-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine 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 ParentMethionine and derivatives
Alternative Parents
Substituents
  • Methionine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Thia fatty acid
  • Fatty acyl
  • Substituted pyrrole
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Thioether
  • Sulfenyl compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • 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 Solubility0.049 g/LALOGPS
logP1.88ALOGPS
logP1.82ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)4.09ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.02 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity93.68 m³·mol⁻¹ChemAxon
Polarizability31.77 ųChemAxon
Number of Rings2ChemAxon
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, Negativesplash10-0a4j-6195000000-f03f850485f7407b73bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9330000000-3bc198ba8a3ecb6daa73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9400000000-98c5183e55ebaeca155eSpectrum
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 IDHMDB0304384
FooDB IDFDB030929
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 ID44123443
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available