1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidine-4-amido}cyclohexane-1-carboxylic acid

• ChemBase ID: 202526
• Molecular Formular: C25H37N3O6S
• Molecular Mass: 507.64278
• Monoisotopic Mass: 507.24030692
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)NC2(C(=O)O)CCCCC2)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)N1CCC(CC1)C(=O)NC1(CCCCC1)C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C25H37N3O6S/c1-17(2)21(27-35(33,34)20-9-7-18(3)8-10-20)23(30)28-15-11-19(12-16-28)22(29)26-25(24(31)32)13-5-4-6-14-25/h7-10,17,19,21,27H,4-6,11-16H2,1-3H3,(H,26,29)(H,31,32)/t21-/m0/s1
• InChIKey: NSDDKGLDTYHYSW-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidine-4-amido}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidine-4-amido}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164258436
• PubChem CID: 16400209

CALCULATED PROPERTIES

• Acid pKa: 3.8362575
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2189984
• LogD (pH = 7.4): -0.35954183
• Log P: 2.8862715
• Molar Refractivity: 131.5829 cm^3
• Polarizability: 52.061214 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds