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

• ChemBase ID: 233252
• Molecular Formular: C13H15N3O5S
• Molecular Mass: 325.3403
• Monoisotopic Mass: 325.0732416
• SMILES: S(=O)(=O)(NC(C(=O)O)Cc1nc[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NC(C(=O)O)Cc1c[nH]cn1
• InChI: InChI=1S/C13H15N3O5S/c1-21-10-2-4-11(5-3-10)22(19,20)16-12(13(17)18)6-9-7-14-8-15-9/h2-5,7-8,12,16H,6H2,1H3,(H,14,15)(H,17,18)
• InChIKey: XCFMYDKRJDDNNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-4-yl)-2-(4-methoxybenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(1H-imidazol-4-yl)-2-(4-methoxybenzenesulfonamido)propanoic acid
• Synonyms: 3-(1H-imidazol-4-yl)-2-{[(4-methoxyphenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD04638799
• PubChem SID: 164289162
• PubChem CID: 3679005

CALCULATED PROPERTIES

• Acid pKa: 2.7175074
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0609063
• LogD (pH = 7.4): -1.9146034
• Log P: -1.0350225
• Molar Refractivity: 77.1503 cm^3
• Polarizability: 30.705654 Å^3
• Polar Surface Area: 121.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.512

Product Information

• Purity: 95%