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

• ChemBase ID: 122066
• Molecular Formular: C15H20N2O5S
• Molecular Mass: 340.3947
• Monoisotopic Mass: 340.10929275
• SMILES: S(=O)(=O)(N1CC(C(=O)N[C@H](C(=O)O)C)CCC1)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)C1CCCN(C1)S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C15H20N2O5S/c1-11(15(19)20)16-14(18)12-6-5-9-17(10-12)23(21,22)13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,16,18)(H,19,20)/t11-,12?/m0/s1
• InChIKey: LTEKJHJBEVIQQC-PXYINDEMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216419
• PubChem CID: 16394768

CALCULATED PROPERTIES

• Acid pKa: 3.1259694
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6274053
• LogD (pH = 7.4): -2.7384589
• Log P: 0.71912783
• Molar Refractivity: 83.5346 cm^3
• Polarizability: 33.27102 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true