2-[(1,1-dioxo-1λ6,2-benzothiazol-3-yl)amino]-3-methylpentanoic acid

• ChemBase ID: 246677
• Molecular Formular: C13H16N2O4S
• Molecular Mass: 296.34214
• Monoisotopic Mass: 296.083078
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NC(C(=O)O)C(CC)C
• Canonical SMILES: CCC(C(C(=O)O)NC1=NS(=O)(=O)c2c1cccc2)C
• InChI: InChI=1S/C13H16N2O4S/c1-3-8(2)11(13(16)17)14-12-9-6-4-5-7-10(9)20(18,19)15-12/h4-8,11H,3H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: LKZYYAIUVDNNSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)amino]-3-methylpentanoic acid
• IUPAC Traditional name: 2-[(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)amino]-3-methylpentanoic acid
• Synonyms: 2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]-3-methylpentanoic acid

Database IDs

• MDL Number: MFCD06655337
• PubChem SID: 164302587
• PubChem CID: 4961964

CALCULATED PROPERTIES

• Acid pKa: 3.3141167
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.49534142
• LogD (pH = 7.4): -1.7107394
• Log P: 1.445048
• Molar Refractivity: 73.3232 cm^3
• Polarizability: 29.06133 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 2.464

Product Information

• Purity: 95%