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

• ChemBase ID: 213872
• 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)C(CC)C)(CC2)c2ccccc2)CSC1)C(=O)OC(C)(C)C
• Canonical SMILES: CCC([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/c1-6-18(2)21(23(32)33)28-24(34)27(19-10-8-7-9-11-19)12-14-29(15-13-27)22(31)20-16-37-17-30(20)25(35)36-26(3,4)5/h7-11,18,20-21H,6,12-17H2,1-5H3,(H,28,34)(H,32,33)/t18?,20-,21+/m1/s1
• InChIKey: HWBGFFWOIMDWJA-HBYOEVMUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269782
• PubChem CID: 16405223

CALCULATED PROPERTIES

• Acid pKa: 3.9908617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7270782
• LogD (pH = 7.4): 0.08104904
• Log P: 3.245339
• Molar Refractivity: 141.3067 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

• Classification: Derivatives & analogs of Natural Compounds