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

• ChemBase ID: 1411
• Molecular Formular: C6H11NO2S
• Molecular Mass: 161.22204
• Monoisotopic Mass: 161.0510496
• SMILES: CC1(C)N[C@@H](CS1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CSC(N1)(C)C
• InChI: InChI=1S/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
• InChIKey: OCQICQZUUHJWGZ-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: @(dmt)thiazolidine
• Synonyms: 2,2-Dimethylthiazolidine-4-Carboxylic Acid;(Dmt)Thiazolidine

Database IDs

• PubChem SID: 46505762; 160964871
• PubChem CID: 676443

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9680617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.038572
• LogD (pH = 7.4): -2.1796122
• Log P: -2.0393703
• Molar Refractivity: 40.5014 cm^3
• Polarizability: 16.193888 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.34
• LOG S: -0.7
• Solubility (Water): 3.19e+01 g/l

DETAILS

DrugBank - DB01635

Drug information: experimental