methyl (2R)-3-methyl-2-{[1-(4-methylbenzenesulfonyl)piperidin-3-yl]formamido}butanoate

• ChemBase ID: 191283
• Molecular Formular: C19H28N2O5S
• Molecular Mass: 396.50102
• Monoisotopic Mass: 396.17189301
• SMILES: S(=O)(=O)(N1CC(C(=O)N[C@@H](C(=O)OC)C(C)C)CCC1)c1ccc(cc1)C
• Canonical SMILES: COC(=O)[C@@H](C(C)C)NC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H28N2O5S/c1-13(2)17(19(23)26-4)20-18(22)15-6-5-11-21(12-15)27(24,25)16-9-7-14(3)8-10-16/h7-10,13,15,17H,5-6,11-12H2,1-4H3,(H,20,22)/t15?,17-/m1/s1
• InChIKey: XLOBHGGSLPPUSL-OMOCHNIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-3-methyl-2-{[1-(4-methylbenzenesulfonyl)piperidin-3-yl]formamido}butanoate
• IUPAC Traditional name: methyl (2R)-3-methyl-2-{[1-(4-methylbenzenesulfonyl)piperidin-3-yl]formamido}butanoate

Database IDs

• PubChem SID: 164247193
• PubChem CID: 16397635

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.2659261
• Log P: 2.2659385
• Molar Refractivity: 102.3405 cm^3
• Polarizability: 40.7607 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.890781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.265938

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds