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

• ChemBase ID: 198465
• Molecular Formular: C19H28N2O5S
• Molecular Mass: 396.50102
• Monoisotopic Mass: 396.17189301
• SMILES: S(=O)(=O)(N1C(C(=O)N[C@@H](C(=O)OC)C(C)C)CCCC1)c1ccc(cc1)C
• Canonical SMILES: COC(=O)[C@@H](C(C)C)NC(=O)C1CCCCN1S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H28N2O5S/c1-13(2)17(19(23)26-4)20-18(22)16-7-5-6-12-21(16)27(24,25)15-10-8-14(3)9-11-15/h8-11,13,16-17H,5-7,12H2,1-4H3,(H,20,22)/t16?,17-/m1/s1
• InChIKey: OWPBWHDIKYNXCA-ZYMOGRSISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254375
• PubChem CID: 16399183

CALCULATED PROPERTIES

• Acid pKa: 11.863554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.577226
• LogD (pH = 7.4): 2.5772128
• Log P: 2.5772262
• Molar Refractivity: 102.0845 cm^3
• Polarizability: 40.760612 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds