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

• ChemBase ID: 35080
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1cc2c(N(C(C2)C)C(=O)CC)cc1
• Canonical SMILES: CCC(=O)N1C(C)Cc2c1ccc(c2)S(=O)(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C17H24N2O5S/c1-5-15(20)19-11(4)8-12-9-13(6-7-14(12)19)25(23,24)18-16(10(2)3)17(21)22/h6-7,9-11,16,18H,5,8H2,1-4H3,(H,21,22)
• InChIKey: DFHXGQSEULUZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027240
• PubChem SID: 160998387
• PubChem CID: 25219616

CALCULATED PROPERTIES

• Acid pKa: 3.071513
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.40101728
• LogD (pH = 7.4): -1.470156
• Log P: 1.9959712
• Molar Refractivity: 93.0209 cm^3
• Polarizability: 36.91131 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