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

• ChemBase ID: 209808
• Molecular Formular: C20H30N2O5S
• Molecular Mass: 410.5276
• Monoisotopic Mass: 410.18754307
• SMILES: S(=O)(=O)(N[C@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H30N2O5S/c1-13(2)18(22-28(26,27)17-10-4-14(3)5-11-17)19(23)21-12-15-6-8-16(9-7-15)20(24)25/h4-5,10-11,13,15-16,18,22H,6-9,12H2,1-3H3,(H,21,23)(H,24,25)/t15-,16-,18-/m0/s1
• InChIKey: ZITLVGFYPDXJQG-BQFCYCMXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265718
• PubChem CID: 1787773

CALCULATED PROPERTIES

• Acid pKa: 4.277735
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7589618
• LogD (pH = 7.4): 0.024870228
• Log P: 3.004378
• Molar Refractivity: 106.4317 cm^3
• Polarizability: 42.34818 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds