(2S)-2-amino-5-oxopentanoic acid

• ChemBase ID: 3423
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: N[C@@H](CCC=O)C(=O)O
• Canonical SMILES: O=CCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1
• InChIKey: KABXUUFDPUOJMW-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-oxopentanoic acid
• IUPAC Traditional name: 4-carboxy-4-aminobutanal; glutamate-semialdehyde
• Synonyms: Glutamyl Group; 4-Carboxy-4-Aminobutanal

Database IDs

• PubChem SID: 46507715; 160966862; 46506024
• PubChem CID: 5288620; 193305

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1217413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3525598
• LogD (pH = 7.4): -3.360169
• Log P: -3.3526726
• Molar Refractivity: 30.3623 cm^3
• Polarizability: 12.14889 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.57
• LOG S: 0.04
• Solubility (Water): 1.44e+02 g/l

DETAILS

DrugBank - DB03774

Drug information: experimental

DrugBank - DB04388

Drug information: experimental