benzyl (2R)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]-3-phenylpropanoate

• ChemBase ID: 181098
• Molecular Formular: C30H34N2O5
• Molecular Mass: 502.60136
• Monoisotopic Mass: 502.2467722
• SMILES: C(=O)(N[C@@H](C(=O)OCc1ccccc1)Cc1ccccc1)[C@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)N[C@@H](C(=O)OCc1ccccc1)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C30H34N2O5/c1-30(2,3)37-29(35)32-25(19-22-13-7-4-8-14-22)27(33)31-26(20-23-15-9-5-10-16-23)28(34)36-21-24-17-11-6-12-18-24/h4-18,25-26H,19-21H2,1-3H3,(H,31,33)(H,32,35)/t25-,26-/m1/s1
• InChIKey: PJURYWFBJJAPMX-CLJLJLNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2R)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]-3-phenylpropanoate
• IUPAC Traditional name: benzyl (2R)-2-[(2R)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanamido]-3-phenylpropanoate

Database IDs

• PubChem SID: 164237008
• PubChem CID: 16395129

CALCULATED PROPERTIES

• Acid pKa: 12.323585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.559887
• LogD (pH = 7.4): 5.559882
• Log P: 5.559887
• Molar Refractivity: 141.2874 cm^3
• Polarizability: 55.484375 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds