4-amino-5-oxopentanoic acid

• ChemBase ID: 127581
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: C(CC(=O)O)C(C=O)N
• Canonical SMILES: O=CC(CCC(=O)O)N
• InChI: InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)
• InChIKey: MPUUQNGXJSEWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-oxopentanoic acid
• IUPAC Traditional name: 4-amino-5-oxo-pentanoic acid
• Synonyms: Glutamate-1-semialdehyde

Database IDs

• CAS Number: 68462-55-5
• PubChem SID: 162221900
• PubChem CID: 129297; 742
• MeSH Name: glutamate-1-semialdehyde
• Wikipedia Title: Glutamate-1-semialdehyde

CALCULATED PROPERTIES

• Acid pKa: 4.0338664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3590205
• LogD (pH = 7.4): -3.4207463
• Log P: -3.3530092
• 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