3-(3,4-dimethoxyphenyl)-3-(4-methylbenzenesulfonamido)propanoic acid

• ChemBase ID: 14012
• Molecular Formular: C18H21NO6S
• Molecular Mass: 379.42744
• Monoisotopic Mass: 379.1089584
• SMILES: c1(C(NS(=O)(=O)c2ccc(cc2)C)CC(=O)O)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(NS(=O)(=O)c1ccc(cc1)C)CC(=O)O
• InChI: InChI=1S/C18H21NO6S/c1-12-4-7-14(8-5-12)26(22,23)19-15(11-18(20)21)13-6-9-16(24-2)17(10-13)25-3/h4-10,15,19H,11H2,1-3H3,(H,20,21)
• InChIKey: JBDRPXUSKDZWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-3-(4-methylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-3-(4-methylbenzenesulfonamido)propanoic acid
• Synonyms: 3-(3,4-Dimethoxyphenyl)-3-{[(4-methyl-phenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD01366694
• PubChem SID: 160977319
• PubChem CID: 651622

CALCULATED PROPERTIES

• Acid pKa: 3.5073276
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5156344
• LogD (pH = 7.4): -0.87335956
• Log P: 2.5002677
• Molar Refractivity: 96.147 cm^3
• Polarizability: 38.089916 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false