(3S)-4-amino-3-phenylbutanoic acid

• ChemBase ID: 799910
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(C[C@H](CN)c1ccccc1)O
• Canonical SMILES: NC[C@H](c1ccccc1)CC(=O)O
• InChI: InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1
• InChIKey: DAFOCGYVTAOKAJ-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-amino-3-phenylbutanoic acid
• IUPAC Traditional name: (3S)-4-amino-3-phenylbutanoic acid
• Synonyms: (S)-4-amino-3-phenylbutanoic acid

Database IDs

• CAS Number: 62596-63-8

CALCULATED PROPERTIES

• Acid pKa: 4.4422364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4153129
• LogD (pH = 7.4): -1.3872625
• Log P: -1.3868853
• Molar Refractivity: 50.0244 cm^3
• Polarizability: 19.727411 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee