3-amino-2-[(4-phenylphenyl)methyl]propanoic acid

• ChemBase ID: 810082
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: C(=O)(C(Cc1ccc(cc1)c1ccccc1)CN)O
• Canonical SMILES: NCC(C(=O)O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C16H17NO2/c17-11-15(16(18)19)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)
• InChIKey: LGXCBYBDNGJBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(4-phenylphenyl)methyl]propanoic acid
• IUPAC Traditional name: 3-amino-2-[(4-phenylphenyl)methyl]propanoic acid
• Synonyms: 2-AMINOMETHYL-3-BIPHENYL-4-YL-PROPIONIC ACID

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 0.58177793
• LogD (pH = 7.4): 0.5947811
• Log P: 0.59494394
• Molar Refractivity: 75.1095 cm^3
• Polarizability: 30.726463 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.095551
• H Acceptors: 3

PROPERTIES

Product Information

• Purity: 98%