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

• ChemBase ID: 202732
• Molecular Formular: C23H35N3O6S3
• Molecular Mass: 545.7355
• Monoisotopic Mass: 545.16879886
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CCSC)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)CCSC)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H35N3O6S3/c1-16-4-6-18(7-5-16)35(31,32)25-19(10-14-33-2)22(28)26-12-8-17(9-13-26)21(27)24-20(23(29)30)11-15-34-3/h4-7,17,19-20,25H,8-15H2,1-3H3,(H,24,27)(H,29,30)/t19-,20-/m0/s1
• InChIKey: WITOADOAFKGKPT-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258642
• PubChem CID: 16400323

CALCULATED PROPERTIES

• Acid pKa: 3.8362107
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.1757174
• LogD (pH = 7.4): -1.4028279
• Log P: 1.8429796
• Molar Refractivity: 140.2046 cm^3
• Polarizability: 55.24354 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds