ChemFOnt: Showing chemical card for 2-((2-((Dimethoxyphosphorothioyl)thio)-4-ethoxy-4-oxobutanoyl)oxy)-2-methylmalonic acid (CFc000237150)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:16 UTC

Chemfont ID

CFc000237150

Molecule Identification

Common Name

2-((2-((Dimethoxyphosphorothioyl)thio)-4-ethoxy-4-oxobutanoyl)oxy)-2-methylmalonic acid

Definition

2-((2-((Dimethoxyphosphorothioyl)thio)-4-ethoxy-4-oxobutanoyl)oxy)-2-methylmalonic acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on 2-((2-((Dimethoxyphosphorothioyl)thio)-4-ethoxy-4-oxobutanoyl)oxy)-2-methylmalonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-((2-((Dimethoxyphosphorothioyl)thio)-4-ethoxy-4-oxobutanoyl)oxy)-2-methylmalonate	Generator
2-[(2-{[dimethoxy(sulfanylidene)--phosphanyl]sulfanyl}-4-ethoxy-4-oxobutanoyl)oxy]-2-methylpropanedioate	Generator
2-[(2-{[dimethoxy(sulphanylidene)--phosphanyl]sulphanyl}-4-ethoxy-4-oxobutanoyl)oxy]-2-methylpropanedioate	Generator
2-[(2-{[dimethoxy(sulphanylidene)--phosphanyl]sulphanyl}-4-ethoxy-4-oxobutanoyl)oxy]-2-methylpropanedioic acid	Generator

Chemical Formula

C₁₂H₁₉O₁₀PS₂

Average Molecular Weight

418.37

Monoisotopic Molecular Weight

418.015726158

IUPAC Name

2-[(2-{[dimethoxy(sulfanylidene)-lambda5-phosphanyl]sulfanyl}-4-ethoxy-4-oxobutanoyl)oxy]-2-methylpropanedioic acid

Traditional Name

2-[(2-{[dimethoxy(sulfanylidene)-lambda5-phosphanyl]sulfanyl}-4-ethoxy-4-oxobutanoyl)oxy]-2-methylpropanedioic acid

CAS Registry Number

Not Available

SMILES

CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OC(C)(C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C12H19O10PS2/c1-5-21-8(13)6-7(25-23(24,19-3)20-4)9(14)22-12(2,10(15)16)11(17)18/h7H,5-6H2,1-4H3,(H,15,16)(H,17,18)

InChI Key

KOKOOLHQTMYIQF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Fatty acid ester
Dithiophosphate o-ester
Fatty acyl
Dithiophosphate s-ester
Organic dithiophosphate
Carboxylic acid ester
Sulfenyl compound
Organothiophosphorus compound
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Carbonyl group
Organic oxide
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	0.04 g/L	ALOGPS
logP	1.32	ALOGPS
logP	1.41	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.36	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	90.21 m³·mol⁻¹	ChemAxon
Polarizability	36.75 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

HMDB0257626

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13621655

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22011568

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-((2-((Dimethoxyphosphorothioyl)thio)-4-ethoxy-4-oxobutanoyl)oxy)-2-methylmalonic acid (CFc000237150)

MOL for CFc000237150 (2-((2-((Dimethoxyphosphorothioyl)thio)-4-ethoxy-4-oxobutanoyl)oxy)-2-methylmalonic acid)

3D MOL for CFc000237150 (2-((2-((Dimethoxyphosphorothioyl)thio)-4-ethoxy-4-oxobutanoyl)oxy)-2-methylmalonic acid)

3D SDF for CFc000237150 (2-((2-((Dimethoxyphosphorothioyl)thio)-4-ethoxy-4-oxobutanoyl)oxy)-2-methylmalonic acid)

3D-SDF for CFc000237150 (2-((2-((Dimethoxyphosphorothioyl)thio)-4-ethoxy-4-oxobutanoyl)oxy)-2-methylmalonic acid)

PDB for CFc000237150 (2-((2-((Dimethoxyphosphorothioyl)thio)-4-ethoxy-4-oxobutanoyl)oxy)-2-methylmalonic acid)

3D PDB for CFc000237150 (2-((2-((Dimethoxyphosphorothioyl)thio)-4-ethoxy-4-oxobutanoyl)oxy)-2-methylmalonic acid)

SMILES for CFc000237150 (2-((2-((Dimethoxyphosphorothioyl)thio)-4-ethoxy-4-oxobutanoyl)oxy)-2-methylmalonic acid)

INCHI for CFc000237150 (2-((2-((Dimethoxyphosphorothioyl)thio)-4-ethoxy-4-oxobutanoyl)oxy)-2-methylmalonic acid)

Structure for CFc000237150 (2-((2-((Dimethoxyphosphorothioyl)thio)-4-ethoxy-4-oxobutanoyl)oxy)-2-methylmalonic acid)

3D Structure for CFc000237150 (2-((2-((Dimethoxyphosphorothioyl)thio)-4-ethoxy-4-oxobutanoyl)oxy)-2-methylmalonic acid)