3-methyl-2-(naphthalene-2-sulfonamido)butanoic acid

• ChemBase ID: 241030
• Molecular Formular: C15H17NO4S
• Molecular Mass: 307.36478
• Monoisotopic Mass: 307.08782903
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1cc2c(cc1)cccc2
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C15H17NO4S/c1-10(2)14(15(17)18)16-21(19,20)13-8-7-11-5-3-4-6-12(11)9-13/h3-10,14,16H,1-2H3,(H,17,18)
• InChIKey: GFCPZHIUZCLSNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(naphthalene-2-sulfonamido)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(naphthalene-2-sulfonamido)butanoic acid
• Synonyms: 3-methyl-2-[(2-naphthylsulfonyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD02043448
• PubChem SID: 164296940
• PubChem CID: 3125911

CALCULATED PROPERTIES

• Acid pKa: 3.466387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7026966
• LogD (pH = 7.4): -0.65930337
• Log P: 2.7266722
• Molar Refractivity: 79.1369 cm^3
• Polarizability: 32.822094 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.319

Product Information

• Purity: 95%