2-(1,1-dioxo-1λ6,2-thiazolidin-2-yl)-3-methylbutanoic acid

• ChemBase ID: 241295
• Molecular Formular: C8H15NO4S
• Molecular Mass: 221.274
• Monoisotopic Mass: 221.07217897
• SMILES: S1(=O)(=O)N(C(C(=O)O)C(C)C)CCC1
• Canonical SMILES: CC(C(N1CCCS1(=O)=O)C(=O)O)C
• InChI: InChI=1S/C8H15NO4S/c1-6(2)7(8(10)11)9-4-3-5-14(9,12)13/h6-7H,3-5H2,1-2H3,(H,10,11)
• InChIKey: KEJHPSAVEKJHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6,2-thiazolidin-2-yl)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(1,1-dioxo-1λ^6,2-thiazolidin-2-yl)-3-methylbutanoic acid
• Synonyms: 2-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD09811328
• PubChem SID: 164297205
• PubChem CID: 24688656

CALCULATED PROPERTIES

• Acid pKa: 3.4927392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1116846
• LogD (pH = 7.4): -3.4905717
• Log P: -0.1130306
• Molar Refractivity: 50.4546 cm^3
• Polarizability: 20.704468 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 0.789

Product Information

• Purity: 95%