(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-phenylphenyl)propanoic acid

• ChemBase ID: 809414
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: C(=O)([C@H](Cc1cc(ccc1)c1ccccc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C20H23NO4/c1-20(2,3)25-19(24)21-17(18(22)23)13-14-8-7-11-16(12-14)15-9-5-4-6-10-15/h4-12,17H,13H2,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1
• InChIKey: JMEFJZPUOYOJOM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-phenylphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(3-phenylphenyl)propanoic acid
• Synonyms: (2S)-2-[(TERT-BUTOXY)CARBONYLAMINO]-3-(3-PHENYLPHENYL)PROPANOIC ACID

Database IDs

• CAS Number: 608528-91-2

CALCULATED PROPERTIES

• Acid pKa: 4.176038
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8755484
• LogD (pH = 7.4): 1.1673207
• Log P: 4.216938
• Molar Refractivity: 95.1255 cm^3
• Polarizability: 38.413383 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%