(1r,4r)-4-{[(2S,3S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 210472
• Molecular Formular: C21H32N2O5S
• Molecular Mass: 424.55418
• Monoisotopic Mass: 424.20319313
• SMILES: S(=O)(=O)(N[C@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H32N2O5S/c1-4-15(3)19(23-29(27,28)18-11-5-14(2)6-12-18)20(24)22-13-16-7-9-17(10-8-16)21(25)26/h5-6,11-12,15-17,19,23H,4,7-10,13H2,1-3H3,(H,22,24)(H,25,26)/t15-,16-,17-,19-/m0/s1
• InChIKey: IJYFLLFOOSORFE-DWRORGKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[(2S,3S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[(2S,3S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164266382
• PubChem CID: 7093859

CALCULATED PROPERTIES

• Acid pKa: 4.277735
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2035303
• LogD (pH = 7.4): 0.46943885
• Log P: 3.4489467
• Molar Refractivity: 111.0327 cm^3
• Polarizability: 44.18176 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds