2-(1-acetyl-2,3-dihydro-1H-indole-5-sulfonamido)-3-methylbutanoic acid

• ChemBase ID: 35048
• Molecular Formular: C15H20N2O5S
• Molecular Mass: 340.3947
• Monoisotopic Mass: 340.10929275
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1cc2c(N(C(=O)C)CC2)cc1
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C)C
• InChI: InChI=1S/C15H20N2O5S/c1-9(2)14(15(19)20)16-23(21,22)12-4-5-13-11(8-12)6-7-17(13)10(3)18/h4-5,8-9,14,16H,6-7H2,1-3H3,(H,19,20)
• InChIKey: XTFNMTVUTUIRNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-acetyl-2,3-dihydro-1H-indole-5-sulfonamido)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(1-acetyl-2,3-dihydroindole-5-sulfonamido)-3-methylbutanoic acid
• Synonyms: 2-{[(1-Acetyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]-amino}-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD12027215
• PubChem SID: 160998355
• PubChem CID: 5056043

CALCULATED PROPERTIES

• Acid pKa: 3.138171
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4562987
• LogD (pH = 7.4): -2.5774972
• Log P: 0.87886035
• Molar Refractivity: 83.9752 cm^3
• Polarizability: 33.255135 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false