(2S)-2-{[1-(4-fluorobenzenesulfonyl)piperidin-3-yl]formamido}-3-methylbutanoic acid

• ChemBase ID: 59889
• Molecular Formular: C17H23FN2O5S
• Molecular Mass: 386.4383232
• Monoisotopic Mass: 386.13117107
• SMILES: S(=O)(=O)(N1CC(C(=O)N[C@H](C(=O)O)C(C)C)CCC1)c1ccc(cc1)F
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H23FN2O5S/c1-11(2)15(17(22)23)19-16(21)12-4-3-9-20(10-12)26(24,25)14-7-5-13(18)6-8-14/h5-8,11-12,15H,3-4,9-10H2,1-2H3,(H,19,21)(H,22,23)/t12?,15-/m0/s1
• InChIKey: NVRXRJHRMXPAGC-CVRLYYSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[1-(4-fluorobenzenesulfonyl)piperidin-3-yl]formamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{[1-(4-fluorobenzenesulfonyl)piperidin-3-yl]formamido}-3-methylbutanoic acid
• Synonyms: (2S)-2-(1-((4-fluorophenyl)sulfonyl)piperidine-3-carboxamido)-3-methylbutanoic acid; N-({1-[(4-Fluorophenyl)sulfonyl]piperidin-3-yl}carbonyl)-L-valine

Database IDs

• MDL Number: MFCD08282696
• PubChem SID: 162064652
• PubChem CID: 16394763

CALCULATED PROPERTIES

• Acid pKa: 3.2554517
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4757763
• LogD (pH = 7.4): -1.6858487
• Log P: 1.749325
• Molar Refractivity: 92.7466 cm^3
• Polarizability: 36.683735 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false