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

• ChemBase ID: 214548
• Molecular Formular: C26H37N3O6S2
• Molecular Mass: 551.71848
• Monoisotopic Mass: 551.21237792
• SMILES: N1([C@@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)CCSC)(CC2)c2ccccc2)CSC1)C(=O)OC(C)(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@H]1CSCN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C26H37N3O6S2/c1-25(2,3)35-24(34)29-17-37-16-20(29)21(30)28-13-11-26(12-14-28,18-8-6-5-7-9-18)23(33)27-19(22(31)32)10-15-36-4/h5-9,19-20H,10-17H2,1-4H3,(H,27,33)(H,31,32)/t19-,20+/m0/s1
• InChIKey: IQFXCGUOEPGFHF-VQTJNVASSA-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)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(4S)-3-(tert-butoxycarbonyl)-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164270458
• PubChem CID: 16405388

CALCULATED PROPERTIES

• Acid pKa: 3.9086914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9673824
• LogD (pH = 7.4): -0.64437675
• Log P: 2.5647032
• Molar Refractivity: 144.7988 cm^3
• Polarizability: 56.725155 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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