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

• ChemBase ID: 214734
• Molecular Formular: C26H37N3O6S
• Molecular Mass: 519.65348
• Monoisotopic Mass: 519.24030692
• SMILES: N1([C@@H](C(=O)N2CCC(C(=O)N[C@@H](C(=O)O)C(C)C)(CC2)c2ccccc2)CSC1)C(=O)OC(C)(C)C
• Canonical SMILES: CC([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/C26H37N3O6S/c1-17(2)20(22(31)32)27-23(33)26(18-9-7-6-8-10-18)11-13-28(14-12-26)21(30)19-15-36-16-29(19)24(34)35-25(3,4)5/h6-10,17,19-20H,11-16H2,1-5H3,(H,27,33)(H,31,32)/t19-,20-/m1/s1
• InChIKey: CTGNVMNVILHHPU-WOJBJXKFSA-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)-3-methylbutanoic acid
• IUPAC Traditional name: (2R)-2-({1-[(4S)-3-(tert-butoxycarbonyl)-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164270644
• PubChem CID: 16405427

CALCULATED PROPERTIES

• Acid pKa: 3.9464588
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2398179
• LogD (pH = 7.4): -0.38820162
• Log P: 2.80077
• Molar Refractivity: 136.7057 cm^3
• Polarizability: 53.66003 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds