2-(4-tert-butylbenzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 76736
• Molecular Formular: C21H24N2O4S
• Molecular Mass: 400.49126
• Monoisotopic Mass: 400.14567826
• SMILES: [nH]1c2c(cccc2)c(c1)CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H24N2O4S/c1-21(2,3)15-8-10-16(11-9-15)28(26,27)23-19(20(24)25)12-14-13-22-18-7-5-4-6-17(14)18/h4-11,13,19,22-23H,12H2,1-3H3,(H,24,25)
• InChIKey: OFXQTTQOWIQPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylbenzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(4-tert-butylbenzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid
• Synonyms: 2-({[4-(tert-Butyl)phenyl]sulphonyl}amino)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD03768211
• PubChem SID: 162041639
• PubChem CID: 3599941

CALCULATED PROPERTIES

• Acid pKa: 3.3180094
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9840884
• LogD (pH = 7.4): 0.72718143
• Log P: 4.1498446
• Molar Refractivity: 108.0625 cm^3
• Polarizability: 43.712173 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant