ChemFOnt: Showing chemical card for 3-Pyroglutamylthiazolidine-4-carboxylic acid (CFc000235903)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:07:59 UTC

Chemfont ID

CFc000235903

Molecule Identification

Common Name

3-Pyroglutamylthiazolidine-4-carboxylic acid

Definition

3-(5-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 3-(5-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(5-Hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylate	Generator
3-Pyroglutamylthiazolidine-4-carboxylate	Generator
3-((5-oxo-2-Pyrrolidinyl)carbonyl)-4-thiazolidinecarboxylic acid	MeSH
3-Pyroglutamylthiazolidine-4-carboxylic acid, (R-(r,s))-isomer	MeSH
Adimod	MeSH
PGT-1a	MeSH
Pidotimod	MeSH

Chemical Formula

C₉H₁₂N₂O₄S

Average Molecular Weight

244.27

Monoisotopic Molecular Weight

244.051778048

IUPAC Name

3-(5-oxopyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid

Traditional Name

3-(5-oxopyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CSCN1C(=O)C1CCC(=O)N1

InChI Identifier

InChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)

InChI Key

UUTKICFRNVKFRG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidone
2-pyrrolidone
Pyrrolidine
Thiazolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Dialkylthioether
Hemithioaminal
Thioether
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	19.5 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.3	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.71 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.83 m³·mol⁻¹	ChemAxon
Polarizability	22.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0256543

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

102735

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

114751

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Pyroglutamylthiazolidine-4-carboxylic acid (CFc000235903)

MOL for CFc000235903 (3-Pyroglutamylthiazolidine-4-carboxylic acid)

3D MOL for CFc000235903 (3-Pyroglutamylthiazolidine-4-carboxylic acid)

3D SDF for CFc000235903 (3-Pyroglutamylthiazolidine-4-carboxylic acid)

3D-SDF for CFc000235903 (3-Pyroglutamylthiazolidine-4-carboxylic acid)

PDB for CFc000235903 (3-Pyroglutamylthiazolidine-4-carboxylic acid)

3D PDB for CFc000235903 (3-Pyroglutamylthiazolidine-4-carboxylic acid)

SMILES for CFc000235903 (3-Pyroglutamylthiazolidine-4-carboxylic acid)

INCHI for CFc000235903 (3-Pyroglutamylthiazolidine-4-carboxylic acid)

Structure for CFc000235903 (3-Pyroglutamylthiazolidine-4-carboxylic acid)

3D Structure for CFc000235903 (3-Pyroglutamylthiazolidine-4-carboxylic acid)