2-amino-4-(3-phenylphenyl)butanoic acid

• ChemBase ID: 809735
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: C(=O)(C(CCc1cccc(c1)c1ccccc1)N)O
• Canonical SMILES: OC(=O)C(CCc1cccc(c1)c1ccccc1)N
• InChI: InChI=1S/C16H17NO2/c17-15(16(18)19)10-9-12-5-4-8-14(11-12)13-6-2-1-3-7-13/h1-8,11,15H,9-10,17H2,(H,18,19)
• InChIKey: VSZZDRFBFGIVLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3-phenylphenyl)butanoic acid
• IUPAC Traditional name: 2-amino-4-(3-phenylphenyl)butanoic acid
• Synonyms: 2-AMINO-4-BIPHENYL-3-YL-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.5477607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.90717787
• LogD (pH = 7.4): 0.9044878
• Log P: 0.9073675
• Molar Refractivity: 74.8535 cm^3
• Polarizability: 30.726723 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%