gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide (CHEM026481)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:00:44 UTC
Update Date2016-11-09 01:18:16 UTC
Accession NumberCHEM026481
Identification
Common Namegamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
g-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxideGenerator
g-L-Glutamyl-S-(1-propenyl)-cysteine sulphoxideGenerator
gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulphoxideGenerator
Γ-L-glutamyl-S-(1-propenyl)-cysteine sulfoxideGenerator
Γ-L-glutamyl-S-(1-propenyl)-cysteine sulphoxideGenerator
Chemical FormulaC11H18N2O6S
Average Molecular Mass306.335 g/mol
Monoisotopic Mass306.089 g/mol
CAS Registry NumberNot Available
IUPAC Name(2S)-2-amino-4-{[(1R)-1-carboxy-2-[(1E)-prop-1-ene-1-sulfinyl]ethyl]carbamoyl}butanoic acid
Traditional Name(2S)-2-amino-4-{[(1R)-1-carboxy-2-[(1E)-prop-1-ene-1-sulfinyl]ethyl]carbamoyl}butanoic acid
SMILESC\C=C\S(=O)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O
InChI IdentifierInChI=1S/C11H18N2O6S/c1-2-5-20(19)6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b5-2+/t7-,8-,20?/m0/s1
InChI KeyLMNDKWXDMBGGAL-DGLWNAOESA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Gamma-glutamyl alpha-amino acid
  • Glutamine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • L-alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Secondary carboxylic acid amide
  • Sulfoxide
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Sulfinyl compound
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organosulfur compound
  • Primary amine
  • 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 Solubility10.9 g/LALOGPS
logP-1.6ALOGPS
logP-4.5ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.45ChemAxon
pKa (Strongest Basic)9.11ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area146.79 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity72.05 m³·mol⁻¹ChemAxon
Polarizability29.61 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, Positivesplash10-06vl-1892000000-f08cb628e6b8a9ce938cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-4950000000-fd34ef80d7daff85b665Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9800000000-3bcc56b1015f486f7321Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-3296000000-452c8290ba61e3963615Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9471000000-10c4baf707e90946d505Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0019-9500000000-99b9fdfd5569838c71d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0389000000-13edcb801ed6be9ab145Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001r-3920000000-ced5eba4a7a3b9092c40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9800000000-9e29b25e73ea1486532fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0940000000-449ad284f39ae6b4bbdeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9210000000-948509bbd578e14ce7f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-7debb6604fd0127fcaa0Spectrum
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 IDHMDB0303127
FooDB IDFDB007883
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID9349335
ChEBI IDNot Available
PubChem Compound ID11174243
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available