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

• ChemBase ID: 213874
• Molecular Formular: C27H39N3O6S
• Molecular Mass: 533.68006
• Monoisotopic Mass: 533.25595698
• SMILES: N1([C@@H](C(=O)N2CCC(C(=O)N[C@@H](C(=O)O)CC(C)C)(CC2)c2ccccc2)CSC1)C(=O)OC(C)(C)C
• Canonical SMILES: CC(C[C@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@H]1CSCN1C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C27H39N3O6S/c1-18(2)15-20(23(32)33)28-24(34)27(19-9-7-6-8-10-19)11-13-29(14-12-27)22(31)21-16-37-17-30(21)25(35)36-26(3,4)5/h6-10,18,20-21H,11-17H2,1-5H3,(H,28,34)(H,32,33)/t20-,21-/m1/s1
• InChIKey: IAGCYIUHTJNDNX-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269784
• PubChem CID: 16405224

CALCULATED PROPERTIES

• Acid pKa: 3.9945583
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6526766
• LogD (pH = 7.4): 0.005201491
• Log P: 3.167385
• Molar Refractivity: 141.3837 cm^3
• Polarizability: 55.4939 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds