ChemFOnt: Showing chemical card for L-Cysteine, N-acetyl-, ethyl ester (CFc000226540)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:52 UTC

Chemfont ID

CFc000226540

Molecule Identification

Common Name

L-Cysteine, N-acetyl-, ethyl ester

Definition

N-(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)ethanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on N-(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)ethanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(1-Ethoxy-1-oxo-3-sulfanylpropan-2-yl)ethanimidate	Generator
N-(1-Ethoxy-1-oxo-3-sulphanylpropan-2-yl)ethanimidate	Generator
N-(1-Ethoxy-1-oxo-3-sulphanylpropan-2-yl)ethanimidic acid	Generator

Chemical Formula

C₇H₁₃NO₃S

Average Molecular Weight

191.25

Monoisotopic Molecular Weight

191.061614457

IUPAC Name

ethyl 2-acetamido-3-sulfanylpropanoate

Traditional Name

ethyl 2-acetamido-3-sulfanylpropanoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(CS)NC(C)=O

InChI Identifier

InChI=1S/C7H13NO3S/c1-3-11-7(10)6(4-12)8-5(2)9/h6,12H,3-4H2,1-2H3,(H,8,9)

InChI Key

MSMRAGNKRYVTCX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Cysteine or derivatives
Acetamide
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Alkylthiol
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	3.52 g/L	ALOGPS
logP	0.95	ALOGPS
logP	-0.21	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	9.95	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.4 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	47.19 m³·mol⁻¹	ChemAxon
Polarizability	19.54 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

HMDB0247004

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10714589

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15406917

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for L-Cysteine, N-acetyl-, ethyl ester (CFc000226540)

MOL for CFc000226540 (L-Cysteine, N-acetyl-, ethyl ester)

3D MOL for CFc000226540 (L-Cysteine, N-acetyl-, ethyl ester)

3D SDF for CFc000226540 (L-Cysteine, N-acetyl-, ethyl ester)

3D-SDF for CFc000226540 (L-Cysteine, N-acetyl-, ethyl ester)

PDB for CFc000226540 (L-Cysteine, N-acetyl-, ethyl ester)

3D PDB for CFc000226540 (L-Cysteine, N-acetyl-, ethyl ester)

SMILES for CFc000226540 (L-Cysteine, N-acetyl-, ethyl ester)

INCHI for CFc000226540 (L-Cysteine, N-acetyl-, ethyl ester)

Structure for CFc000226540 (L-Cysteine, N-acetyl-, ethyl ester)

3D Structure for CFc000226540 (L-Cysteine, N-acetyl-, ethyl ester)