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

• ChemBase ID: 214388
• Molecular Formular: C26H39N3O6
• Molecular Mass: 489.60436
• Monoisotopic Mass: 489.28388598
• SMILES: C(=O)(C1(CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1)N[C@H](C(=O)N[C@@H](C(=O)O)C)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N[C@@H](C(=O)O)C)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C26H39N3O6/c1-7-17(2)20(21(30)27-18(3)22(31)32)28-23(33)26(19-11-9-8-10-12-19)13-15-29(16-14-26)24(34)35-25(4,5)6/h8-12,17-18,20H,7,13-16H2,1-6H3,(H,27,30)(H,28,33)(H,31,32)/t17?,18-,20+/m1/s1
• InChIKey: VBZDUIFFHHKTRY-FLXSOZOKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270298
• PubChem CID: 16405347

CALCULATED PROPERTIES

• Acid pKa: 3.8167377
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4262347
• LogD (pH = 7.4): -0.14235008
• Log P: 3.1122694
• Molar Refractivity: 130.8578 cm^3
• Polarizability: 51.306393 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds