methyl 2-{[(tert-butoxy)carbonyl]amino}-3-(4-phenylphenyl)propanoate

• ChemBase ID: 89790
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: N(C(C(=O)OC)Cc1ccc(cc1)c1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22-18(19(23)25-4)14-15-10-12-17(13-11-15)16-8-6-5-7-9-16/h5-13,18H,14H2,1-4H3,(H,22,24)
• InChIKey: XJFJKCSCNLXBCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(tert-butoxy)carbonyl]amino}-3-(4-phenylphenyl)propanoate
• IUPAC Traditional name: methyl 2-[(tert-butoxycarbonyl)amino]-3-(4-phenylphenyl)propanoate
• Synonyms: (S)-Methyl N-tert-butoxycarbonyl-3-(4-biphenylyl)-2-aminopropionate 98%

Database IDs

• CAS Number: 137255-86-8
• MDL Number: MFCD01075194
• PubChem SID: 162076646
• PubChem CID: 2736832

CALCULATED PROPERTIES

• Acid pKa: 13.61068
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.362832
• LogD (pH = 7.4): 4.3628316
• Log P: 4.362832
• Molar Refractivity: 99.8946 cm^3
• Polarizability: 40.515045 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant