(2S)-4-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)pentanoic acid

• ChemBase ID: 123757
• Molecular Formular: C13H15NO3S
• Molecular Mass: 265.3281
• Monoisotopic Mass: 265.07726435
• SMILES: n1(c(=O)c2c(s1)cccc2)[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@H](n1sc2c(c1=O)cccc2)C(=O)O)C
• InChI: InChI=1S/C13H15NO3S/c1-8(2)7-10(13(16)17)14-12(15)9-5-3-4-6-11(9)18-14/h3-6,8,10H,7H2,1-2H3,(H,16,17)/t10-/m0/s1
• InChIKey: WTOCONRTVKSQIG-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid
• Synonyms: (S)-4-methyl-2-(3-oxobenzo[d]isothiazol-2(3H)-yl)pentanoic acid

Database IDs

• PubChem SID: 162218110
• PubChem CID: 39732834

CALCULATED PROPERTIES

• Acid pKa: 3.528961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91865116
• LogD (pH = 7.4): -0.48406652
• Log P: 2.882466
• Molar Refractivity: 68.6573 cm^3
• Polarizability: 27.059298 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true