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

• ChemBase ID: 232696
• Molecular Formular: C16H22N2O6S2
• Molecular Mass: 402.48568
• Monoisotopic Mass: 402.09192843
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NC(C(=O)O)CCSC)ccc1
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C16H22N2O6S2/c1-25-10-5-14(16(20)21)17-15(19)12-3-2-4-13(11-12)26(22,23)18-6-8-24-9-7-18/h2-4,11,14H,5-10H2,1H3,(H,17,19)(H,20,21)
• InChIKey: DCPTUJOHJRYWTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-{[3-(morpholine-4-sulfonyl)phenyl]formamido}butanoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-2-{[3-(morpholine-4-sulfonyl)phenyl]formamido}butanoic acid
• Synonyms: 4-(methylthio)-2-{[3-(morpholin-4-ylsulfonyl)benzoyl]amino}butanoic acid

Database IDs

• MDL Number: MFCD04623045
• PubChem SID: 164288606
• PubChem CID: 4637245

CALCULATED PROPERTIES

• Acid pKa: 2.9102528
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9630625
• LogD (pH = 7.4): -2.9037094
• Log P: 0.5806205
• Molar Refractivity: 98.7261 cm^3
• Polarizability: 38.695053 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.832

Product Information

• Purity: 95%