3-(2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 269109
• Molecular Formular: C9H15NO3S
• Molecular Mass: 217.2853
• Monoisotopic Mass: 217.07726435
• SMILES: N1(C(C(=O)O)CSC1)C(=O)C(CC)C
• Canonical SMILES: CC(C(=O)N1CSCC1C(=O)O)CC
• InChI: InChI=1S/C9H15NO3S/c1-3-6(2)8(11)10-5-14-4-7(10)9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)
• InChIKey: ZGNBKHDSWBUSTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-(2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-(2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09942307
• PubChem SID: 164325019
• PubChem CID: 24703098

CALCULATED PROPERTIES

• Acid pKa: 3.9715421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47553
• LogD (pH = 7.4): -2.1138709
• Log P: 1.0612955
• Molar Refractivity: 54.1924 cm^3
• Polarizability: 21.433481 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.553

Product Information

• Purity: 95%