2-(4-methoxybenzenesulfonamido)-4-methylpentanoic acid

• ChemBase ID: 241204
• Molecular Formular: C13H19NO5S
• Molecular Mass: 301.35866
• Monoisotopic Mass: 301.09839371
• SMILES: S(=O)(=O)(NC(C(=O)O)CC(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NC(C(=O)O)CC(C)C
• InChI: InChI=1S/C13H19NO5S/c1-9(2)8-12(13(15)16)14-20(17,18)11-6-4-10(19-3)5-7-11/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)
• InChIKey: VBVOTZYKYYEEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzenesulfonamido)-4-methylpentanoic acid
• IUPAC Traditional name: 2-(4-methoxybenzenesulfonamido)-4-methylpentanoic acid
• Synonyms: 2-{[(4-methoxyphenyl)sulfonyl]amino}-4-methylpentanoic acid

Database IDs

• CAS Number: 68377-65-1
• MDL Number: MFCD05148327
• PubChem SID: 164297114
• PubChem CID: 3430401

CALCULATED PROPERTIES

• Acid pKa: 3.0087075
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5084989
• LogD (pH = 7.4): -1.5277553
• Log P: 1.9461391
• Molar Refractivity: 73.8279 cm^3
• Polarizability: 29.76023 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.952

Product Information

• Purity: 95%