4-hydroxy-1-{1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 202472
• Molecular Formular: C23H33N3O7S2
• Molecular Mass: 527.65402
• Monoisotopic Mass: 527.17599241
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N2C(C(=O)O)CC(C2)O)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N1CC(CC1C(=O)O)O)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H33N3O7S2/c1-15-3-5-18(6-4-15)35(32,33)24-19(9-12-34-2)22(29)25-10-7-16(8-11-25)21(28)26-14-17(27)13-20(26)23(30)31/h3-6,16-17,19-20,24,27H,7-14H2,1-2H3,(H,30,31)/t17?,19-,20?/m0/s1
• InChIKey: XZKVJHQHFNXKAU-SYYJFZTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-{1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-{1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164258382
• PubChem CID: 16400174

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.5372837
• LogD (pH = 7.4): -3.01142
• Log P: 0.3165191
• Molar Refractivity: 132.1229 cm^3
• Polarizability: 52.128284 Å^3
• Polar Surface Area: 144.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 3.643101
• H Acceptors: 7
• H Donor: 3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds