gamma-Glutamyl-S-methylcysteinyl-beta-alanine (CHEM032832)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:44:01 UTC
Update Date2016-11-09 01:20:47 UTC
Accession NumberCHEM032832
Identification
Common Namegamma-Glutamyl-S-methylcysteinyl-beta-alanine
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S)-2-Amino-4-{[(1S)-1-[(2-carboxyethyl)-C-hydroxycarbonimidoyl]-2-(methylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoateGenerator
(2S)-2-Amino-4-{[(1S)-1-[(2-carboxyethyl)-C-hydroxycarbonimidoyl]-2-(methylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}butanoateGenerator
(2S)-2-Amino-4-{[(1S)-1-[(2-carboxyethyl)-C-hydroxycarbonimidoyl]-2-(methylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acidGenerator
Chemical FormulaC12H21N3O6S
Average Molecular Mass335.380 g/mol
Monoisotopic Mass335.115 g/mol
CAS Registry Number102148-91-4
IUPAC Name(2S)-2-amino-4-{[(1S)-1-[(2-carboxyethyl)-C-hydroxycarbonimidoyl]-2-(methylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid
Traditional Name(2S)-2-amino-4-{[(1S)-1-[(2-carboxyethyl)-C-hydroxycarbonimidoyl]-2-(methylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid
SMILES[H][C@](N)(CCC(O)=N[C@]([H])(CSC)C(O)=NCCC(O)=O)C(O)=O
InChI IdentifierInChI=1S/C12H21N3O6S/c1-22-6-8(11(19)14-5-4-10(17)18)15-9(16)3-2-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t7-,8+/m0/s1
InChI KeyMSEXKIKRSMQHDG-JGVFFNPUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassHybrid peptides
Direct ParentHybrid peptides
Alternative Parents
Substituents
  • Hybrid peptide
  • L-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Alpha-amino acid
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Amino acid
  • Amino acid or derivatives
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.27 g/LALOGPS
logP-2.6ALOGPS
logP-3.8ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)1.75ChemAxon
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area165.8 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity79.51 m³·mol⁻¹ChemAxon
Polarizability33.55 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-7195000000-f08fe1fec3c543cc8f77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-9120000000-21a69eff58ec678548b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-007c-9100000000-c8da4087b2e93017bc11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9143000000-4191e8046c1af09f2434Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9140000000-ae06b6a1d0f5b4169af0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9100000000-fdfbe9d7201a114f11e8Spectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available