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

• ChemBase ID: 234339
• Molecular Formular: C12H14N2O4S
• Molecular Mass: 282.31556
• Monoisotopic Mass: 282.06742794
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NC(C(=O)O)C(C)C
• Canonical SMILES: CC(C(C(=O)O)NC1=NS(=O)(=O)c2c1cccc2)C
• InChI: InChI=1S/C12H14N2O4S/c1-7(2)10(12(15)16)13-11-8-5-3-4-6-9(8)19(17,18)14-11/h3-7,10H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: SFZLNKSTEANLGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05270831
• PubChem SID: 164290249
• PubChem CID: 4992848

CALCULATED PROPERTIES

• Acid pKa: 3.2139306
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.034268
• LogD (pH = 7.4): -2.1734161
• Log P: 0.97891384
• Molar Refractivity: 68.7222 cm^3
• Polarizability: 27.234442 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 1.935

Product Information

• Purity: 95%