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

• ChemBase ID: 59796
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(N1CC(C(=O)N[C@H](C(=O)O)C(C)C)CCC1)c1ccccc1
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)C1CCCN(C1)S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C17H24N2O5S/c1-12(2)15(17(21)22)18-16(20)13-7-6-10-19(11-13)25(23,24)14-8-4-3-5-9-14/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3,(H,18,20)(H,21,22)/t13?,15-/m0/s1
• InChIKey: DTQMXDHNGOJCJQ-WUJWULDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[1-(benzenesulfonyl)piperidin-3-yl]formamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{[1-(benzenesulfonyl)piperidin-3-yl]formamido}-3-methylbutanoic acid
• Synonyms: N-{[1-(Phenylsulfonyl)piperidin-3-yl]carbonyl}-L-valine

Database IDs

• MDL Number: MFCD10007644
• PubChem SID: 162064559
• PubChem CID: 24279077

CALCULATED PROPERTIES

• Acid pKa: 3.2888935
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.58682
• LogD (pH = 7.4): -1.821818
• Log P: 1.606623
• Molar Refractivity: 92.5302 cm^3
• Polarizability: 36.927525 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