2-{[4-(dimethylsulfamoyl)phenyl]formamido}-4-methylpentanoic acid

• ChemBase ID: 252613
• Molecular Formular: C15H22N2O5S
• Molecular Mass: 342.41058
• Monoisotopic Mass: 342.12494281
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(C(=O)O)CC(C)C)cc1)N(C)C
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)c1ccc(cc1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C15H22N2O5S/c1-10(2)9-13(15(19)20)16-14(18)11-5-7-12(8-6-11)23(21,22)17(3)4/h5-8,10,13H,9H2,1-4H3,(H,16,18)(H,19,20)
• InChIKey: REYIJKFOYHUVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(dimethylsulfamoyl)phenyl]formamido}-4-methylpentanoic acid
• IUPAC Traditional name: 2-{[4-(dimethylsulfamoyl)phenyl]formamido}-4-methylpentanoic acid
• Synonyms: 2-({4-[(dimethylamino)sulfonyl]benzoyl}amino)-4-methylpentanoic acid

Database IDs

• MDL Number: MFCD08444431
• PubChem SID: 164308523
• PubChem CID: 16227328

CALCULATED PROPERTIES

• Acid pKa: 2.9882977
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0714629
• LogD (pH = 7.4): -2.0741665
• Log P: 1.4018028
• Molar Refractivity: 86.2365 cm^3
• Polarizability: 33.774014 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.195

Product Information

• Purity: 95%