3-methyl-2-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)butanoic acid

• ChemBase ID: 35063
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1cc2c(N(C(=O)CC)CC2)cc1
• Canonical SMILES: CCC(=O)N1CCc2c1ccc(c2)S(=O)(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C16H22N2O5S/c1-4-14(19)18-8-7-11-9-12(5-6-13(11)18)24(22,23)17-15(10(2)3)16(20)21/h5-6,9-10,15,17H,4,7-8H2,1-3H3,(H,20,21)
• InChIKey: NHOZIGABWPZVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(1-propanoyl-2,3-dihydroindole-5-sulfonamido)butanoic acid
• Synonyms: 3-Methyl-2-{[(1-propionyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]amino}butanoic acid

Database IDs

• MDL Number: MFCD12027227
• PubChem SID: 160998370
• PubChem CID: 4105192

CALCULATED PROPERTIES

• Acid pKa: 3.138005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7559177
• LogD (pH = 7.4): -1.8769888
• Log P: 1.5793962
• Molar Refractivity: 88.6021 cm^3
• Polarizability: 35.08249 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false