Imidazolium compounds, 4,5-dihydro-1-methyl-2-nortallow alkyl-1-(2-tallow amidoethyl), Me sulfates (CHEM013782)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:18:20 UTC
Update Date2016-11-09 01:14:51 UTC
Accession NumberCHEM013782
Identification
Common NameImidazolium compounds, 4,5-dihydro-1-methyl-2-nortallow alkyl-1-(2-tallow amidoethyl), Me sulfates
ClassSmall Molecule
DescriptionA dipeptide formed from L-methionine and L-glutamic acid residues.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
L-Met-L-gluChEBI
MEChEBI
Methionyl-glutamateChEBI
Methionylglutamic acidChEBI
Methionyl-glutamic acidGenerator
MethionylglutamateGenerator
(2S)-2-[[(2S)-2-amino-4-Methylsulfanylbutanoyl]amino]pentanedioateGenerator
(2S)-2-[[(2S)-2-amino-4-Methylsulphanylbutanoyl]amino]pentanedioateGenerator
(2S)-2-[[(2S)-2-amino-4-Methylsulphanylbutanoyl]amino]pentanedioic acidGenerator
Met-gluMeSH
Chemical FormulaC10H18N2O5S
Average Molecular Mass278.320 g/mol
Monoisotopic Mass278.094 g/mol
CAS Registry Number68122-86-1
IUPAC Name(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}pentanedioic acid
Traditional Name(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}pentanedioic acid
SMILES[H][C@](N)(CCSC)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=O
InChI IdentifierInChI=1S/C10H18N2O5S/c1-18-5-4-6(11)9(15)12-7(10(16)17)2-3-8(13)14/h6-7H,2-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1
InChI KeyADHNYKZHPOEULM-BQBZGAKWSA-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
  • Glutamic acid or derivatives
  • Methionine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acid
  • Fatty acyl
  • Secondary carboxylic acid amide
  • Amino acid
  • Amino acid or derivatives
  • Carboxamide group
  • Sulfenyl compound
  • Thioether
  • Dialkylthioether
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Organic oxide
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Amine
  • Organosulfur compound
  • Primary amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility1.2 g/LALOGPS
logP-2.7ALOGPS
logP-2.6ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.2ChemAxon
pKa (Strongest Basic)9.59ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.21 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity66.2 m³·mol⁻¹ChemAxon
Polarizability28.22 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, Positivesplash10-0w5a-0590000000-023a1cf3dda26fe56064Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-2920000000-a0a7c4d9b3902f969e81Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9600000000-16c389144b814b7698a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004j-4290000000-cd404bfbd3ddae23b329Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9330000000-ccd257d1431eb78d35adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9300000000-438d6b523edf1276ed73Spectrum
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 ID74702
PubChem Compound ID7015689
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available