ammonium 4-amino-4-carboxybutanoate

• ChemBase ID: 128438
• Molecular Formular: C5H12N2O4
• Molecular Mass: 164.15978
• Monoisotopic Mass: 164.07970687
• SMILES: O=C([O-])CCC(N)C(=O)O.[NH4+]
• Canonical SMILES: [O-]C(=O)CCC(C(=O)O)N.[NH4+]
• InChI: InChI=1S/C5H9NO4.H3N/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);1H3
• InChIKey: PHKGGXPMPXXISP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 4-amino-4-carboxybutanoate
• IUPAC Traditional name: ammonium 4-amino-4-carboxybutanoate
• Synonyms: Ammonium glutamate; Monoammonium glutamate

Database IDs

• CAS Number: 15673-81-1
• PubChem SID: 162222745
• PubChem CID: 24200
• Chemspider ID: 22622
• Wikipedia Title: Monoammonium_glutamate

CALCULATED PROPERTIES

• Acid pKa: 1.8777773
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.4458017
• LogD (pH = 7.4): -6.180975
• Log P: -3.241447
• Molar Refractivity: 42.1248 cm^3
• Polarizability: 12.57248 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true