2-(5-acetamido-2-methoxybenzenesulfonamido)-3-phenylpropanoic acid

• ChemBase ID: 242240
• Molecular Formular: C18H20N2O6S
• Molecular Mass: 392.4262
• Monoisotopic Mass: 392.10420737
• SMILES: S(=O)(=O)(c1cc(NC(=O)C)ccc1OC)NC(C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NC(C(=O)O)Cc1ccccc1)NC(=O)C
• InChI: InChI=1S/C18H20N2O6S/c1-12(21)19-14-8-9-16(26-2)17(11-14)27(24,25)20-15(18(22)23)10-13-6-4-3-5-7-13/h3-9,11,15,20H,10H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: MAGLCMUSLNWOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetamido-2-methoxybenzenesulfonamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(5-acetamido-2-methoxybenzenesulfonamido)-3-phenylpropanoic acid
• Synonyms: 2-({[5-(acetylamino)-2-methoxyphenyl]sulfonyl}amino)-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD06655244
• PubChem SID: 164298150
• PubChem CID: 4961643

CALCULATED PROPERTIES

• Acid pKa: 3.04047
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.839529
• LogD (pH = 7.4): -1.8867159
• Log P: 1.5860656
• Molar Refractivity: 99.6363 cm^3
• Polarizability: 38.716423 Å^3
• Polar Surface Area: 121.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.668

Product Information

• Purity: 95%