3-(3,4-dimethoxyphenyl)-3-[4-(acetamidomethyl)benzenesulfonamido]propanoic acid

• ChemBase ID: 236665
• Molecular Formular: C20H24N2O7S
• Molecular Mass: 436.47876
• Monoisotopic Mass: 436.13042212
• SMILES: S(=O)(=O)(NC(CC(=O)O)c1cc(c(cc1)OC)OC)c1ccc(CNC(=O)C)cc1
• Canonical SMILES: COc1cc(ccc1OC)C(NS(=O)(=O)c1ccc(cc1)CNC(=O)C)CC(=O)O
• InChI: InChI=1S/C20H24N2O7S/c1-13(23)21-12-14-4-7-16(8-5-14)30(26,27)22-17(11-20(24)25)15-6-9-18(28-2)19(10-15)29-3/h4-10,17,22H,11-12H2,1-3H3,(H,21,23)(H,24,25)
• InChIKey: UWMNNUCQGFZMFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-3-[4-(acetamidomethyl)benzenesulfonamido]propanoic acid
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-3-[4-(acetamidomethyl)benzenesulfonamido]propanoic acid
• Synonyms: 3-[4-(Acetylamino-methyl)-benzenesulfonylamino]-3-(3,4-dimethoxy-phenyl)-propionic acid

Database IDs

• MDL Number: MFCD05267037
• PubChem SID: 164292575
• PubChem CID: 3687321

CALCULATED PROPERTIES

• Acid pKa: 3.4572923
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.1012498
• LogD (pH = 7.4): -2.4569445
• Log P: 0.9314614
• Molar Refractivity: 109.023 cm^3
• Polarizability: 43.09686 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.728

Product Information

• Purity: 95%