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

• ChemBase ID: 122068
• Molecular Formular: C21H24N2O5S
• Molecular Mass: 416.49066
• Monoisotopic Mass: 416.14059288
• SMILES: S(=O)(=O)(N1CC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1ccccc1)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O5S/c24-20(22-19(21(25)26)14-16-8-3-1-4-9-16)17-10-7-13-23(15-17)29(27,28)18-11-5-2-6-12-18/h1-6,8-9,11-12,17,19H,7,10,13-15H2,(H,22,24)(H,25,26)/t17?,19-/m0/s1
• InChIKey: XGOCHUKYYYWSHI-NNBQYGFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[1-(benzenesulfonyl)piperidin-3-yl]formamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[1-(benzenesulfonyl)piperidin-3-yl]formamido}-3-phenylpropanoic acid
• Synonyms: (2S)-3-phenyl-2-(1-(phenylsulfonyl)piperidine-3-carboxamido)propanoic acid

Database IDs

• PubChem SID: 162216421
• PubChem CID: 16394770

CALCULATED PROPERTIES

• Acid pKa: 3.3551366
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24503292
• LogD (pH = 7.4): -1.0383738
• Log P: 2.3754542
• Molar Refractivity: 108.1536 cm^3
• Polarizability: 42.796303 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true