ChemFOnt: Showing chemical card for 2-Methylthiazolidine-4-carboxylic acid (CFc000226193)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:14 UTC

Chemfont ID

CFc000226193

Molecule Identification

Common Name

2-Methylthiazolidine-4-carboxylic acid

Definition

2-Methylthiazolidine-4-carboxylic acid, also known as mtca CPD, 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 2-Methylthiazolidine-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methylthiazolidine-4-carboxylate	Generator
L-2-Methylthiazolidine-4-carboxylic acid	HMDB
MTCA CPD	HMDB

Chemical Formula

C₅H₉NO₂S

Average Molecular Weight

147.19

Monoisotopic Molecular Weight

147.035399708

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1NC(CS1)C(O)=O

InChI Identifier

InChI=1S/C5H9NO2S/c1-3-6-4(2-9-3)5(7)8/h3-4,6H,2H2,1H3,(H,7,8)

InChI Key

FHTPNEYXMGZOSH-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
Thiazolidine
Amino acid
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Thioether
Hemithioaminal
Dialkylthioether
Organoheterocyclic compound
Azacycle
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
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	45.9 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.4	ChemAxon
logS	-0.51	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	7.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.57 m³·mol⁻¹	ChemAxon
Polarizability	14.49 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

HMDB0246657

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

141232

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160736

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Methylthiazolidine-4-carboxylic acid (CFc000226193)

MOL for CFc000226193 (2-Methylthiazolidine-4-carboxylic acid)

3D MOL for CFc000226193 (2-Methylthiazolidine-4-carboxylic acid)

3D SDF for CFc000226193 (2-Methylthiazolidine-4-carboxylic acid)

3D-SDF for CFc000226193 (2-Methylthiazolidine-4-carboxylic acid)

PDB for CFc000226193 (2-Methylthiazolidine-4-carboxylic acid)

3D PDB for CFc000226193 (2-Methylthiazolidine-4-carboxylic acid)

SMILES for CFc000226193 (2-Methylthiazolidine-4-carboxylic acid)

INCHI for CFc000226193 (2-Methylthiazolidine-4-carboxylic acid)

Structure for CFc000226193 (2-Methylthiazolidine-4-carboxylic acid)

3D Structure for CFc000226193 (2-Methylthiazolidine-4-carboxylic acid)