(2R)-2-[(2S)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-methylpentanamido]-2-phenylacetic acid

• ChemBase ID: 215194
• Molecular Formular: C31H41N3O6
• Molecular Mass: 551.67374
• Monoisotopic Mass: 551.29953605
• SMILES: C(=O)(C1(CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1)N[C@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](c1ccccc1)C(=O)O)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C31H41N3O6/c1-6-21(2)24(26(35)32-25(27(36)37)22-13-9-7-10-14-22)33-28(38)31(23-15-11-8-12-16-23)17-19-34(20-18-31)29(39)40-30(3,4)5/h7-16,21,24-25H,6,17-20H2,1-5H3,(H,32,35)(H,33,38)(H,36,37)/t21?,24-,25+/m0/s1
• InChIKey: RJZDRVVVKUSABJ-DYCCLRLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-methylpentanamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[(2S)-2-{[1-(tert-butoxycarbonyl)-4-phenylpiperidin-4-yl]formamido}-3-methylpentanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164271104
• PubChem CID: 16405817

CALCULATED PROPERTIES

• Acid pKa: 3.7617655
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.7408
• LogD (pH = 7.4): 1.2004046
• Log P: 4.4799347
• Molar Refractivity: 150.7218 cm^3
• Polarizability: 59.02457 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds