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

• ChemBase ID: 2559
• Molecular Formular: C4H7NO2S
• Molecular Mass: 133.16888
• Monoisotopic Mass: 133.01974947
• SMILES: OC(=O)[C@H]1CSCN1
• Canonical SMILES: OC(=O)[C@H]1CSCN1
• InChI: InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m1/s1
• InChIKey: DZLNHFMRPBPULJ-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: thioproline; @thioproline
• Synonyms: L-Thiazolidine-4-carboxylic acid; THIOPROLINE; L-THIAZOLIDINE-4-CARBOXYLIC ACID; Thioproline

Database IDs

• CAS Number: 34592-47-7; 2756-91-4
• EC Number: 252-106-3
• PubChem SID: 160966009; 46508931
• PubChem CID: 198253

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5915701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.683327
• LogD (pH = 7.4): -2.8394518
• Log P: -2.6825848
• Molar Refractivity: 30.8241 cm^3
• Polarizability: 12.540595 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.47
• LOG S: -0.2
• Solubility (Water): 8.40e+01 g/l

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: XJ5425500

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05219207

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02103042

Proline and cysteine analog
Crystalline

DrugBank - DB02846

Drug information: experimental