2-{[4-(tert-butylsulfamoyl)phenyl]formamido}acetic acid

• ChemBase ID: 238149
• Molecular Formular: C13H18N2O5S
• Molecular Mass: 314.35742
• Monoisotopic Mass: 314.09364269
• SMILES: S(=O)(=O)(NC(C)(C)C)c1ccc(C(=O)NCC(=O)O)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC(C)(C)C)NCC(=O)O
• InChI: InChI=1S/C13H18N2O5S/c1-13(2,3)15-21(19,20)10-6-4-9(5-7-10)12(18)14-8-11(16)17/h4-7,15H,8H2,1-3H3,(H,14,18)(H,16,17)
• InChIKey: PCVPBERFBDRYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(tert-butylsulfamoyl)phenyl]formamido}acetic acid
• IUPAC Traditional name: {[4-(tert-butylsulfamoyl)phenyl]formamido}acetic acid
• Synonyms: ({4-[(tert-butylamino)sulfonyl]benzoyl}amino)acetic acid

Database IDs

• MDL Number: MFCD06353501
• PubChem SID: 164294059
• PubChem CID: 2473104

CALCULATED PROPERTIES

• Acid pKa: 2.5837786
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4128826
• LogD (pH = 7.4): -3.0996501
• Log P: 0.40921196
• Molar Refractivity: 76.9779 cm^3
• Polarizability: 30.1234 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.267

Product Information

• Purity: 95%