2-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)-3-methylbutanoic acid

• ChemBase ID: 239208
• Molecular Formular: C14H19NO6S
• Molecular Mass: 329.36876
• Monoisotopic Mass: 329.09330833
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C14H19NO6S/c1-9(2)13(14(16)17)15-22(18,19)10-4-5-11-12(8-10)21-7-3-6-20-11/h4-5,8-9,13,15H,3,6-7H2,1-2H3,(H,16,17)
• InChIKey: OCUPRYIVNSSKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)-3-methylbutanoic acid
• Synonyms: 2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)amino]-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD06355947
• PubChem SID: 164295118
• PubChem CID: 4030804

CALCULATED PROPERTIES

• Acid pKa: 2.783709
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.344731
• LogD (pH = 7.4): -2.1855462
• Log P: 1.3102877
• Molar Refractivity: 78.5095 cm^3
• Polarizability: 31.60438 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.552

Product Information

• Purity: 95%