3-(1H-imidazol-4-yl)-2-(4-methylbenzenesulfonamido)propanoic acid

• ChemBase ID: 14447
• Molecular Formular: C13H15N3O4S
• Molecular Mass: 309.3409
• Monoisotopic Mass: 309.07832698
• SMILES: c1(S(=O)(=O)NC(Cc2cnc[nH]2)C(=O)O)ccc(cc1)C
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc(cc1)C)Cc1[nH]cnc1
• InChI: InChI=1S/C13H15N3O4S/c1-9-2-4-11(5-3-9)21(19,20)16-12(13(17)18)6-10-7-14-8-15-10/h2-5,7-8,12,16H,6H2,1H3,(H,14,15)(H,17,18)
• InChIKey: VZPHXKVSMQQSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-4-yl)-2-(4-methylbenzenesulfonamido)propanoic acid; 3-(1H-imidazol-5-yl)-2-(4-methylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(1H-imidazol-4-yl)-2-(4-methylbenzenesulfonamido)propanoic acid; 3-(3H-imidazol-4-yl)-2-(4-methylbenzenesulfonamido)propanoic acid
• Synonyms: 3-(1H-imidazol-4-yl)-2-{[(4-methylphenyl)sulfonyl]amino}propanoic acid; 3-(3H-Imidazol-4-yl)-2-(toluene-4-sulfonylamino)-propionic acid

Database IDs

• CAS Number: 21013-92-3
• MDL Number: MFCD00419182; MFCD01817165
• PubChem SID: 160977754
• PubChem CID: 259002

CALCULATED PROPERTIES

• Acid pKa: 3.070984
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.38760483
• LogD (pH = 7.4): -1.2420021
• Log P: -0.36043462
• Molar Refractivity: 75.7283 cm^3
• Polarizability: 29.90498 Å^3
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.733

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%