(2S)-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid

• ChemBase ID: 203128
• Molecular Formular: C27H35N3O6S2
• Molecular Mass: 561.7133
• Monoisotopic Mass: 561.19672786
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H35N3O6S2/c1-19-8-10-22(11-9-19)38(35,36)29-23(14-17-37-2)26(32)30-15-12-21(13-16-30)25(31)28-24(27(33)34)18-20-6-4-3-5-7-20/h3-11,21,23-24,29H,12-18H2,1-2H3,(H,28,31)(H,33,34)/t23-,24-/m0/s1
• InChIKey: WSYWNOVAOBJIST-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164259038
• PubChem CID: 16400550

CALCULATED PROPERTIES

• Acid pKa: 3.860519
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2040895
• LogD (pH = 7.4): -0.386086
• Log P: 2.8478775
• Molar Refractivity: 147.7349 cm^3
• Polarizability: 58.050835 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds