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

• ChemBase ID: 122065
• Molecular Formular: C16H22N2O6S
• Molecular Mass: 370.42068
• Monoisotopic Mass: 370.11985743
• SMILES: S(=O)(=O)(N1CC(C(=O)N[C@H](C(=O)O)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCCC(C1)C(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C16H22N2O6S/c1-11(16(20)21)17-15(19)12-4-3-9-18(10-12)25(22,23)14-7-5-13(24-2)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,17,19)(H,20,21)/t11-,12?/m0/s1
• InChIKey: MULMVAYHPYDXBR-PXYINDEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[1-(4-methoxybenzenesulfonyl)piperidin-3-yl]formamido}propanoic acid
• IUPAC Traditional name: (2S)-2-{[1-(4-methoxybenzenesulfonyl)piperidin-3-yl]formamido}propanoic acid
• Synonyms: (2S)-2-(1-((4-methoxyphenyl)sulfonyl)piperidine-3-carboxamido)propanoic acid

Database IDs

• PubChem SID: 162216418
• PubChem CID: 16394767

CALCULATED PROPERTIES

• Acid pKa: 3.114991
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7952839
• LogD (pH = 7.4): -2.897787
• Log P: 0.56145656
• Molar Refractivity: 89.9978 cm^3
• Polarizability: 35.822372 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true