ChemFOnt: Showing chemical card for 2-(3-Mercaptopropyl)pentanedioic acid (CFc000224780)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:34 UTC

Chemfont ID

CFc000224780

Molecule Identification

Common Name

2-(3-Mercaptopropyl)pentanedioic acid

Definition

2-(3-Mercaptopropyl)pentanedioic acid, also known as 2-mppa CPD, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on 2-(3-Mercaptopropyl)pentanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(3-Mercaptopropyl)pentanedioate	Generator
2-MPPA CPD	HMDB

Chemical Formula

C₈H₁₄O₄S

Average Molecular Weight

206.26

Monoisotopic Molecular Weight

206.061280105

IUPAC Name

2-(3-sulfanylpropyl)pentanedioic acid

Traditional Name

2-(3-sulfanylpropyl)pentanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC(CCCS)C(O)=O

InChI Identifier

InChI=1S/C8H14O4S/c9-7(10)4-3-6(8(11)12)2-1-5-13/h6,13H,1-5H2,(H,9,10)(H,11,12)

InChI Key

FNLNSQHJKVQCBP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Thia fatty acid
Branched fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alkylthiol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	2.43 g/L	ALOGPS
logP	0.84	ALOGPS
logP	1.29	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.87 m³·mol⁻¹	ChemAxon
Polarizability	21.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0245244

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8373671

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10198171

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(3-Mercaptopropyl)pentanedioic acid (CFc000224780)

MOL for CFc000224780 (2-(3-Mercaptopropyl)pentanedioic acid)

3D MOL for CFc000224780 (2-(3-Mercaptopropyl)pentanedioic acid)

3D SDF for CFc000224780 (2-(3-Mercaptopropyl)pentanedioic acid)

3D-SDF for CFc000224780 (2-(3-Mercaptopropyl)pentanedioic acid)

PDB for CFc000224780 (2-(3-Mercaptopropyl)pentanedioic acid)

3D PDB for CFc000224780 (2-(3-Mercaptopropyl)pentanedioic acid)

SMILES for CFc000224780 (2-(3-Mercaptopropyl)pentanedioic acid)

INCHI for CFc000224780 (2-(3-Mercaptopropyl)pentanedioic acid)

Structure for CFc000224780 (2-(3-Mercaptopropyl)pentanedioic acid)

3D Structure for CFc000224780 (2-(3-Mercaptopropyl)pentanedioic acid)