(2S)-5-amino-2-[(aminoacetyl)amino]-5-oxopentanoic acid (CHEM044593)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:24:17 UTC
Update Date2016-11-09 01:23:09 UTC
Accession NumberCHEM044593
Identification
Common Name(2S)-5-amino-2-[(aminoacetyl)amino]-5-oxopentanoic acid
ClassSmall Molecule
DescriptionA dipeptide formed from glycine and L-glutamine residues.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Gly-L-GLNChEBI
Glycyl-glutamineChEBI
GlycylglutamineChEBI
GQChEBI
Gly-GLNMeSH
Chemical FormulaC7H13N3O4
Average Molecular Mass203.198 g/mol
Monoisotopic Mass203.091 g/mol
CAS Registry Number13115-71-4
IUPAC Name(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid
Traditional Name(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid
SMILES[H][C@@](CCC(O)=N)(N=C(O)CN)C(O)=O
InChI IdentifierInChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1
InChI KeyPNMUAGGSDZXTHX-BYPYZUCNSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Fatty acid
  • Amino acid or derivatives
  • Amino acid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Primary amine
  • Carbonyl group
  • 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 Solubility1.16 g/LALOGPS
logP-3.3ALOGPS
logP-6.4ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)-0.61ChemAxon
pKa (Strongest Basic)12.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area139.99 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity57.37 m³·mol⁻¹ChemAxon
Polarizability19.43 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, Positivesplash10-0f80-2930000000-6eb6e576f6a1c954e02bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-6900000000-ba7e2a14840a47b581f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001j-9400000000-9ba58a25592264436379Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1790000000-158a5aac36bc6c8fa114Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0k96-5910000000-8a26fdb7b6f264ec9d7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-d6a930851b3de6c0f17dSpectrum
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 IDCPD-13394
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID73898
PubChem Compound ID123913
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=20349045
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21813386
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22446498
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23638213