3-(3,4-dimethylbenzenesulfonamido)propanoic acid

• ChemBase ID: 113477
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)C)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C11H15NO4S/c1-8-3-4-10(7-9(8)2)17(15,16)12-6-5-11(13)14/h3-4,7,12H,5-6H2,1-2H3,(H,13,14)
• InChIKey: IQVMYGSVWQCJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(3,4-dimethylbenzenesulfonamido)propanoic acid
• Synonyms: N-[(3,4-Dimethylphenyl)sulfonyl]-beta-alanine; 3-(3,4-Dimethyl-benzenesulfonylamino)-propionic acid

Database IDs

• MDL Number: MFCD02361180
• PubChem SID: 162097861
• PubChem CID: 730272

CALCULATED PROPERTIES

• Acid pKa: 3.5415292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40692773
• LogD (pH = 7.4): -1.8181195
• Log P: 1.5447915
• Molar Refractivity: 63.979 cm^3
• Polarizability: 25.237398 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Partition Coefficient: 1.225
• Hydrophobicity(logP): 1.714

Product Information

• Purity: 95%; 95+%