Ng-L-Glutamyl-L-aspartic acid (CHEM024445)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:42:12 UTC
Update Date2016-11-09 01:17:53 UTC
Accession NumberCHEM024445
Identification
Common NameNg-L-Glutamyl-L-aspartic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}butanedioateGenerator
γ-Glu-AspHMDB
γ-L-Glu-L-AspHMDB
γ-Glutamylaspartic acidHMDB
γ-L-Glutamyl-L-aspartic acidHMDB
γ-L-Glutamyl-L-aspartateHMDB
L-γ-Glutamyl-L-aspartic acidHMDB
L-γ-Glutamyl-L-aspartateHMDB
N-γ-Glutamylaspartic acidHMDB
N-γ-GlutamylaspartateHMDB
N-L-γ-Glutamylaspartic acidHMDB
N-L-γ-GlutamylaspartateHMDB
N-L-γ-Glutamyl-L-aspartic acidHMDB
N-L-γ-Glutamyl-L-aspartateHMDB
gamma-Glu-AspHMDB, MeSH
gamma-L-Glu-L-AspHMDB
gamma-GlutamylaspartateHMDB
gamma-L-Glutamyl-L-aspartic acidHMDB
gamma-L-Glutamyl-L-aspartateHMDB
L-gamma-Glutamyl-L-aspartic acidHMDB
L-gamma-Glutamyl-L-aspartateHMDB
N-gamma-Glutamylaspartic acidHMDB
N-gamma-GlutamylaspartateHMDB
N-L-gamma-Glutamylaspartic acidHMDB
N-L-gamma-GlutamylaspartateHMDB
N-L-gamma-Glutamyl-L-aspartic acidHMDB
N-L-gamma-Glutamyl-L-aspartateHMDB
gamma-Glutamylaspartic acidHMDB, MeSH
GlutamylaspartateHMDB, MeSH
LGLAHMDB, MeSH
Glu-aspMeSH
γ-GlutamylaspartateHMDB
N-γ-L-Glutamyl-L-aspartic acidHMDB
N-γ-L-Glutamyl-L-aspartateHMDB
N-gamma-L-Glutamyl-L-aspartic acidHMDB
N-gamma-L-Glutamyl-L-aspartateHMDB
NG-L-Glutamyl-L-aspartateGenerator
Chemical FormulaC9H14N2O7
Average Molecular Mass262.217 g/mol
Monoisotopic Mass262.080 g/mol
CAS Registry Number16804-55-0
IUPAC Name(2S)-2-[(4S)-4-amino-4-carboxybutanamido]butanedioic acid
Traditional Name(2S)-2-[(4S)-4-amino-4-carboxybutanamido]butanedioic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CC(O)=O)C(O)=O)C(O)=O
InChI IdentifierInChI=1S/C9H14N2O7/c10-4(8(15)16)1-2-6(12)11-5(9(17)18)3-7(13)14/h4-5H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t4-,5-/m0/s1
InChI KeyJTJZAUVWVBUZAU-WHFBIAKZSA-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
  • Aspartic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Acyl-homoserine
  • Acyl-l-homoserine
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • L-alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Fatty amide
  • Fatty acyl
  • N-acyl-amine
  • Amino acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • 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 Solubility8.24 g/LALOGPS
logP-3.2ALOGPS
logP-4.5ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)1.61ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area167.02 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.62 m³·mol⁻¹ChemAxon
Polarizability23.22 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01bc-9760000000-5de667072ac726982481Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-03mj-8569400000-7d1a2747cdc6a2c218a8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00l2-1690000000-0bbf57eec03cf73c9a2eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ei-4930000000-719246baa4398093e906Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-9500000000-0cd735f3a637404d8394Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-0390000000-7eb897adafeff0229a8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0301-2970000000-4c156b10cd172e969370Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06sc-9500000000-6c0b13c1815dff57a0ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-4950000000-57b4733ea6b7cadc3a0fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9500000000-c89c99ef4a35991f5d6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9100000000-f225d016a5246414c3a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01oy-0980000000-af8511f678375476187cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0019-6920000000-ea9fdc81759d5744ffbdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000l-9200000000-9bad6b3fc563efd8e76aSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
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 IDHMDB0029145
FooDB IDFDB002283
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID141603
ChEBI IDNot Available
PubChem Compound ID161197
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available