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

• ChemBase ID: 213404
• Molecular Formular: C28H35N3O6
• Molecular Mass: 509.594
• Monoisotopic Mass: 509.25258586
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)c2ccccc2)C)(CC1)c1ccccc1)OC(C)(C)C
• Canonical SMILES: C[C@H](C(=O)N[C@H](c1ccccc1)C(=O)O)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C28H35N3O6/c1-19(23(32)30-22(24(33)34)20-11-7-5-8-12-20)29-25(35)28(21-13-9-6-10-14-21)15-17-31(18-16-28)26(36)37-27(2,3)4/h5-14,19,22H,15-18H2,1-4H3,(H,29,35)(H,30,32)(H,33,34)/t19-,22-/m1/s1
• InChIKey: NFDIIJYBVFLLLH-DENIHFKCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269314
• PubChem CID: 16405028

CALCULATED PROPERTIES

• Acid pKa: 3.6144705
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2664726
• LogD (pH = 7.4): -0.19006859
• Log P: 3.1478708
• Molar Refractivity: 137.1252 cm^3
• Polarizability: 53.51355 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds