2-[(3-amino-1-hydroxypropylidene)amino]propanoic acid

• ChemBase ID: 102277
• Molecular Formular: C6H12N2O3
• Molecular Mass: 160.17108
• Monoisotopic Mass: 160.08479225
• SMILES: CC(/N=C(\O)/CCN)C(=O)O
• Canonical SMILES: CC(C(=O)O)/N=C(/CCN)\O
• InChI: InChI=1S/C6H12N2O3/c1-4(6(10)11)8-5(9)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)
• InChIKey: OSOCQWFTTAPWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-1-hydroxypropylidene)amino]propanoic acid
• IUPAC Traditional name: 2-[(3-amino-1-hydroxypropylidene)amino]propanoic acid
• Synonyms: β-ALA-ALA

Database IDs

• CAS Number: 34322-87-7
• PubChem SID: 162088616
• PubChem CID: 141894

CALCULATED PROPERTIES

• Acid pKa: 3.7661395
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9052413
• LogD (pH = 7.4): -3.3109438
• Log P: -2.9130166
• Molar Refractivity: 38.5219 cm^3
• Polarizability: 15.091543 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02100939

Crystalline