Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110161
Identification
Name: N-acetyl-L-glutamate 5-semialdehyde
Description:Not Available
Structure
Thumb
Synonyms:
  • N-acetylglutamate γ-semialdehyde
  • N-acetyl-L-glutamate-5-semialdehyde
  • N-acetyl-L-glutamate semialdehyde
  • N-acetylglutamate semialdehyde
  • 2-acetamido-5-oxopentanoate
Chemical Formula: C7H10NO4
Average Molecular Weight: 173.0688078467
Monoisotopic Molecular Weight: 173.0688078467
InChI Key: BCPSFKBPHHBDAI-LURJTMIESA-M
InChI: InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/p-1/t6-/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(=O)NC(C([O-])=O)CC[CH]=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Carboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct Parent N-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Fatty acid
  • Alpha-hydrogen aldehyde
  • Acetamide
  • Carboxamide group
  • Carboxylic acid salt
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aldehyde
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • a small molecule (CPD-469)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass172.1584ChemAxon
logP-1.3890ChemAxon
H-bond acceptors5ChemAxon
H-bond donors1ChemAxon
Rotatable bonds6ChemAxon
PSA86.3000ChemAxon
RO5 violations0ChemAxon
RO3 violations3ChemAxon
Refractivity38.7942ChemAxon
Atoms22ChemAxon
Rings0ChemAxon
Heavy atoms12ChemAxon
Hydrogen atoms10ChemAxon
Heteroatoms5ChemAxon
N/O atoms5ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers1ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers1ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
PseudoCycCPD-469