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

• ChemBase ID: 59795
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1)c1ccccc1
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C17H24N2O5S/c1-12(2)15(17(21)22)18-16(20)13-8-10-19(11-9-13)25(23,24)14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,18,20)(H,21,22)/t15-/m0/s1
• InChIKey: XPALVGDASHJIDW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[1-(benzenesulfonyl)piperidin-4-yl]formamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{[1-(benzenesulfonyl)piperidin-4-yl]formamido}-3-methylbutanoic acid
• Synonyms: N-{[1-(Phenylsulfonyl)piperidin-4-yl]carbonyl}-L-valine

Database IDs

• MDL Number: MFCD08285841
• PubChem SID: 162064558
• PubChem CID: 8031091

CALCULATED PROPERTIES

• Acid pKa: 3.4326644
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6057208
• LogD (pH = 7.4): -1.9437449
• Log P: 1.4507155
• Molar Refractivity: 92.6842 cm^3
• Polarizability: 36.92753 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