(2S)-2-(4-ethoxybenzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 280370
• Molecular Formular: C19H20N2O5S
• Molecular Mass: 388.4375
• Monoisotopic Mass: 388.10929275
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N2O5S/c1-2-26-14-7-9-15(10-8-14)27(24,25)21-18(19(22)23)11-13-12-20-17-6-4-3-5-16(13)17/h3-10,12,18,20-21H,2,11H2,1H3,(H,22,23)/t18-/m0/s1
• InChIKey: BQUJNFAUBARJEM-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-ethoxybenzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-(4-ethoxybenzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid
• Synonyms: (2S)-2-{[(4-ethoxyphenyl)sulfonyl]amino}-3-(1H-indol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD09863476
• PubChem SID: 180665901
• PubChem CID: 2382071

CALCULATED PROPERTIES

• Acid pKa: 3.1963427
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5231932
• LogD (pH = 7.4): -0.64250827
• Log P: 2.8039253
• Molar Refractivity: 100.6084 cm^3
• Polarizability: 40.7948 Å^3
• Polar Surface Area: 108.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.212

Product Information

• Purity: 95%