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

• ChemBase ID: 810069
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: C(=O)([C@@H](Cc1ccccc1c1ccccc1)CN)O
• Canonical SMILES: NC[C@@H](C(=O)O)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C16H17NO2/c17-11-14(16(18)19)10-13-8-4-5-9-15(13)12-6-2-1-3-7-12/h1-9,14H,10-11,17H2,(H,18,19)/t14-/m0/s1
• InChIKey: YADUBFMIZQSQEB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.2497077
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.57610506
• LogD (pH = 7.4): 0.59476584
• Log P: 0.5948137
• Molar Refractivity: 75.1095 cm^3
• Polarizability: 30.727066 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%