ChemFOnt: Showing chemical card for 2,4-Thiazolidinedicarboxylic acid, 2-methyl- (CFc000224286)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:38 UTC

Chemfont ID

CFc000224286

Molecule Identification

Common Name

2,4-Thiazolidinedicarboxylic acid, 2-methyl-

Definition

16708-09-1 belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review a significant number of articles have been published on 16708-09-1.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-2,4-thiazolidine dicarboxylate	MeSH
2-Methyl-2,4-thiazolidinedicarboxylic acid	MeSH
2-Methylthiazolidine-2,4-dicarboxylic acid	MeSH

Chemical Formula

C₆H₉NO₄S

Average Molecular Weight

191.2

Monoisotopic Molecular Weight

191.025228948

IUPAC Name

2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid

Traditional Name

2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(NC(CS1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H9NO4S/c1-6(5(10)11)7-3(2-12-6)4(8)9/h3,7H,2H2,1H3,(H,8,9)(H,10,11)

InChI Key

JCAKCGQZNBEITC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Thiazolidine
Amino acid
Azacycle
Organoheterocyclic compound
Dialkylthioether
Hemithioaminal
Thioether
Secondary amine
Secondary aliphatic amine
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	15.8 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.4	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	2.09	ChemAxon
pKa (Strongest Basic)	7.04	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.82 m³·mol⁻¹	ChemAxon
Polarizability	17.21 Å³	ChemAxon
Number of Rings	1	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

HMDB0244750

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

88804

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

98342

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4-Thiazolidinedicarboxylic acid, 2-methyl- (CFc000224286)

MOL for CFc000224286 (2,4-Thiazolidinedicarboxylic acid, 2-methyl-)

3D MOL for CFc000224286 (2,4-Thiazolidinedicarboxylic acid, 2-methyl-)

3D SDF for CFc000224286 (2,4-Thiazolidinedicarboxylic acid, 2-methyl-)

3D-SDF for CFc000224286 (2,4-Thiazolidinedicarboxylic acid, 2-methyl-)

PDB for CFc000224286 (2,4-Thiazolidinedicarboxylic acid, 2-methyl-)

3D PDB for CFc000224286 (2,4-Thiazolidinedicarboxylic acid, 2-methyl-)

SMILES for CFc000224286 (2,4-Thiazolidinedicarboxylic acid, 2-methyl-)

INCHI for CFc000224286 (2,4-Thiazolidinedicarboxylic acid, 2-methyl-)

Structure for CFc000224286 (2,4-Thiazolidinedicarboxylic acid, 2-methyl-)

3D Structure for CFc000224286 (2,4-Thiazolidinedicarboxylic acid, 2-methyl-)