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

• ChemBase ID: 213919
• Molecular Formular: C30H37N3O6S
• Molecular Mass: 567.69628
• Monoisotopic Mass: 567.24030692
• SMILES: N1([C@@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)Cc3ccccc3)(CC2)c2ccccc2)CSC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(C1(CCN(CC1)C(=O)[C@H]1CSCN1C(=O)OC(C)(C)C)c1ccccc1)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C30H37N3O6S/c1-29(2,3)39-28(38)33-20-40-19-24(33)25(34)32-16-14-30(15-17-32,22-12-8-5-9-13-22)27(37)31-23(26(35)36)18-21-10-6-4-7-11-21/h4-13,23-24H,14-20H2,1-3H3,(H,31,37)(H,35,36)/t23-,24+/m0/s1
• InChIKey: IKYPEGVINGQGGO-BJKOFHAPSA-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-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(4S)-3-(tert-butoxycarbonyl)-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164269829
• PubChem CID: 16405232

CALCULATED PROPERTIES

• Acid pKa: 3.92616
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9891098
• LogD (pH = 7.4): 0.3697214
• Log P: 3.5696013
• Molar Refractivity: 152.3291 cm^3
• Polarizability: 59.540245 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