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

• ChemBase ID: 202993
• Molecular Formular: C23H33N3O6S2
• Molecular Mass: 511.65462
• Monoisotopic Mass: 511.18107779
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N2C(C(=O)O)CCC2)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N1CCCC1C(=O)O)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H33N3O6S2/c1-16-5-7-18(8-6-16)34(31,32)24-19(11-15-33-2)22(28)25-13-9-17(10-14-25)21(27)26-12-3-4-20(26)23(29)30/h5-8,17,19-20,24H,3-4,9-15H2,1-2H3,(H,29,30)/t19-,20?/m0/s1
• InChIKey: XWLUXOXVBZWLST-XJDOXCRVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258903
• PubChem CID: 16400475

CALCULATED PROPERTIES

• Acid pKa: 3.7540243
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.2824338
• LogD (pH = 7.4): -1.8191102
• Log P: 1.4642167
• Molar Refractivity: 130.805 cm^3
• Polarizability: 51.46361 Å^3
• Polar Surface Area: 124.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds