(4R)-3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 181157
• Molecular Formular: C7H11NO3S
• Molecular Mass: 189.23214
• Monoisotopic Mass: 189.04596422
• SMILES: N1([C@H](C(=O)O)CSC1(C)C)C=O
• Canonical SMILES: O=CN1[C@@H](CSC1(C)C)C(=O)O
• InChI: InChI=1S/C7H11NO3S/c1-7(2)8(4-9)5(3-12-7)6(10)11/h4-5H,3H2,1-2H3,(H,10,11)/t5-/m0/s1
• InChIKey: LPVHVQFTYXQKAP-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4R)-3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid

Database IDs

• PubChem SID: 164237067
• PubChem CID: 724082

CALCULATED PROPERTIES

• Acid pKa: 3.781741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7643262
• LogD (pH = 7.4): -3.3151634
• Log P: -0.04448846
• Molar Refractivity: 45.5768 cm^3
• Polarizability: 17.788826 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-Cys
• Classification: Rare Derivatives of Natural Compounds