3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 268863
• Molecular Formular: C10H17NO3S
• Molecular Mass: 231.31188
• Monoisotopic Mass: 231.09291441
• SMILES: N1(C(C(=O)O)CSC1)C(=O)CC(C)(C)C
• Canonical SMILES: O=C(N1CSCC1C(=O)O)CC(C)(C)C
• InChI: InChI=1S/C10H17NO3S/c1-10(2,3)4-8(12)11-6-15-5-7(11)9(13)14/h7H,4-6H2,1-3H3,(H,13,14)
• InChIKey: ZVKYKDYNVWTJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09945447
• PubChem SID: 164324773
• PubChem CID: 24706003

CALCULATED PROPERTIES

• Acid pKa: 4.0446734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36126986
• LogD (pH = 7.4): -2.0275152
• Log P: 1.1053754
• Molar Refractivity: 58.6416 cm^3
• Polarizability: 23.261324 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.042

Product Information

• Purity: 95%