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

• ChemBase ID: 214286
• Molecular Formular: C25H35N3O7S
• Molecular Mass: 521.6263
• Monoisotopic Mass: 521.21957148
• SMILES: N1([C@@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)C(O)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)O
• InChI: InChI=1S/C25H35N3O7S/c1-16(29)19(21(31)32)26-22(33)25(17-8-6-5-7-9-17)10-12-27(13-11-25)20(30)18-14-36-15-28(18)23(34)35-24(2,3)4/h5-9,16,18-19,29H,10-15H2,1-4H3,(H,26,33)(H,31,32)/t16?,18-,19+/m1/s1
• InChIKey: WNXSMSHXVZMJEO-VITQDTLGSA-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-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(4S)-3-(tert-butoxycarbonyl)-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-hydroxybutanoic acid

Database IDs

• PubChem SID: 164270196
• PubChem CID: 16405324

CALCULATED PROPERTIES

• Acid pKa: 3.7692776
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.44893536
• LogD (pH = 7.4): -1.9932848
• Log P: 1.28294
• Molar Refractivity: 133.6726 cm^3
• Polarizability: 52.485577 Å^3
• Polar Surface Area: 136.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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