3-methyl-2-{[3-(morpholine-4-sulfonyl)phenyl]formamido}butanoic acid

• ChemBase ID: 228734
• Molecular Formular: C16H22N2O6S
• Molecular Mass: 370.42068
• Monoisotopic Mass: 370.11985743
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NC(C(=O)O)C(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCOCC1)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C16H22N2O6S/c1-11(2)14(16(20)21)17-15(19)12-4-3-5-13(10-12)25(22,23)18-6-8-24-9-7-18/h3-5,10-11,14H,6-9H2,1-2H3,(H,17,19)(H,20,21)
• InChIKey: XDZCJZJVUIMYOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-{[3-(morpholine-4-sulfonyl)phenyl]formamido}butanoic acid
• IUPAC Traditional name: 3-methyl-2-{[3-(morpholine-4-sulfonyl)phenyl]formamido}butanoic acid
• Synonyms: 3-Methyl-2-[3-(morpholine-4-sulfonyl)-benzoylamino]-butyric acid

Database IDs

• MDL Number: MFCD03950723
• PubChem SID: 164284644
• PubChem CID: 4349880

CALCULATED PROPERTIES

• Acid pKa: 2.8740857
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.759263
• LogD (pH = 7.4): -2.6710877
• Log P: 0.8166874
• Molar Refractivity: 90.633 cm^3
• Polarizability: 35.631783 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.612

Product Information

• Purity: 95%