4-carbamoyl-2-(naphthalene-2-sulfonamido)butanoic acid

• ChemBase ID: 243428
• Molecular Formular: C15H16N2O5S
• Molecular Mass: 336.36294
• Monoisotopic Mass: 336.07799262
• SMILES: S(=O)(=O)(NC(C(=O)O)CCC(=O)N)c1cc2c(cc1)cccc2
• Canonical SMILES: NC(=O)CCC(C(=O)O)NS(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C15H16N2O5S/c16-14(18)8-7-13(15(19)20)17-23(21,22)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13,17H,7-8H2,(H2,16,18)(H,19,20)
• InChIKey: JIUQWNULQKMPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-2-(naphthalene-2-sulfonamido)butanoic acid
• IUPAC Traditional name: 4-carbamoyl-2-(naphthalene-2-sulfonamido)butanoic acid
• Synonyms: 5-amino-2-[(2-naphthylsulfonyl)amino]-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD06378135
• PubChem SID: 164299338
• PubChem CID: 4961711

CALCULATED PROPERTIES

• Acid pKa: 3.3374143
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4682367
• LogD (pH = 7.4): -2.7396445
• Log P: 0.67908365
• Molar Refractivity: 82.7539 cm^3
• Polarizability: 34.065674 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.583

Product Information

• Purity: 95%