(2S)-3-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoic acid

• ChemBase ID: 59702
• Molecular Formular: C12H13NO3S
• Molecular Mass: 251.30152
• Monoisotopic Mass: 251.06161428
• SMILES: n1(c(=O)c2c(s1)cccc2)[C@H](C(=O)O)C(C)C
• Canonical SMILES: CC([C@H](n1sc2c(c1=O)cccc2)C(=O)O)C
• InChI: InChI=1S/C12H13NO3S/c1-7(2)10(12(15)16)13-11(14)8-5-3-4-6-9(8)17-13/h3-7,10H,1-2H3,(H,15,16)/t10-/m0/s1
• InChIKey: WWXBUKVYEVDASM-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid
• Synonyms: (S)-3-methyl-2-(3-oxobenzo[d]isothiazol-2(3H)-yl)butanoic acid; (2S)-3-Methyl-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)butanoic acid

Database IDs

• MDL Number: MFCD11868497
• PubChem SID: 162064465
• PubChem CID: 39732832

CALCULATED PROPERTIES

• Acid pKa: 3.4358907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46263576
• LogD (pH = 7.4): -0.8777092
• Log P: 2.515851
• Molar Refractivity: 63.9793 cm^3
• Polarizability: 25.22644 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false