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

• ChemBase ID: 122434
• Molecular Formular: C19H19N3O5S
• Molecular Mass: 401.43626
• Monoisotopic Mass: 401.10454172
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H19N3O5S/c1-12(23)21-14-6-8-15(9-7-14)28(26,27)22-18(19(24)25)10-13-11-20-17-5-3-2-4-16(13)17/h2-9,11,18,20,22H,10H2,1H3,(H,21,23)(H,24,25)/t18-/m0/s1
• InChIKey: TZSSSBJFSDMCJE-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-acetamidobenzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-(4-acetamidobenzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid
• Synonyms: (S)-2-(4-acetamidophenylsulfonamido)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 162216787
• PubChem CID: 6547106

CALCULATED PROPERTIES

• Acid pKa: 3.3420196
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.3004159
• LogD (pH = 7.4): -1.5749439
• Log P: 1.8424989
• Molar Refractivity: 104.2596 cm^3
• Polarizability: 41.32936 Å^3
• Polar Surface Area: 128.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true