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

• ChemBase ID: 244451
• Molecular Formular: C20H21N3O6S
• Molecular Mass: 431.46224
• Monoisotopic Mass: 431.11510641
• SMILES: S(=O)(=O)(NC(C(=O)O)Cc1c[nH]c2c1cccc2)c1cc(c(NC(=O)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)C)S(=O)(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H21N3O6S/c1-12(24)22-17-8-7-14(10-19(17)29-2)30(27,28)23-18(20(25)26)9-13-11-21-16-6-4-3-5-15(13)16/h3-8,10-11,18,21,23H,9H2,1-2H3,(H,22,24)(H,25,26)
• InChIKey: FDSFCRYDMANLLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetamido-3-methoxybenzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(4-acetamido-3-methoxybenzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid
• Synonyms: 2-(4-Acetylamino-3-methoxy-benzenesulfonylamino)-3-(1H-indol-3-yl)-propionic acid

Database IDs

• MDL Number: MFCD06381316
• PubChem SID: 164300361
• PubChem CID: 4961780

CALCULATED PROPERTIES

• Acid pKa: 3.251551
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.54391295
• LogD (pH = 7.4): -1.7519588
• Log P: 1.6848277
• Molar Refractivity: 110.7228 cm^3
• Polarizability: 43.867825 Å^3
• Polar Surface Area: 137.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.548

Product Information

• Purity: 95%