(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(4-phenylphenyl)propanoic acid

• ChemBase ID: 807721
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: C(=O)(C[C@H](NC(=O)OC(C)(C)C)c1ccc(cc1)c1ccccc1)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccc(cc1)c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H23NO4/c1-20(2,3)25-19(24)21-17(13-18(22)23)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-12,17H,13H2,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1
• InChIKey: ZWLSFMKIYINIHZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(4-phenylphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(4-phenylphenyl)propanoic acid
• Synonyms: (S)-3-BIPHENYL-4-YL-3-TERT-BUTOXYCARBONYLAMINO-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.5389276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0081198
• LogD (pH = 7.4): 1.2358587
• Log P: 4.0131
• Molar Refractivity: 94.9948 cm^3
• Polarizability: 38.410763 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%