ChemFOnt: Showing chemical card for Ethyl N2-acetyl-L-argininate (CFc000231587)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:00:04 UTC

Chemfont ID

CFc000231587

Molecule Identification

Common Name

Ethyl N2-acetyl-L-argininate

Definition

Ethyl N2-acetyl-L-argininate 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 a small amount of articles have been published on Ethyl N2-acetyl-L-argininate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl N2-acetyl-L-argininic acid	Generator
N-(5-Carbamimidamido-1-ethoxy-1-oxopentan-2-yl)ethanimidate	HMDB

Chemical Formula

C₁₀H₂₀N₄O₃

Average Molecular Weight

244.295

Monoisotopic Molecular Weight

244.15354052

IUPAC Name

ethyl 5-[(diaminomethylidene)amino]-2-acetamidopentanoate

Traditional Name

ethyl 5-[(diaminomethylidene)amino]-2-acetamidopentanoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(CCCN=C(N)N)NC(C)=O

InChI Identifier

InChI=1S/C10H20N4O3/c1-3-17-9(16)8(14-7(2)15)5-4-6-13-10(11)12/h8H,3-6H2,1-2H3,(H,14,15)(H4,11,12,13)

InChI Key

VAPHLLYHDMUQSW-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

N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Fatty acid ester
Fatty acyl
Acetamide
Secondary carboxylic acid amide
Guanidine
Carboxylic acid ester
Carboxamide group
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	1.72 g/L	ALOGPS
logP	-0.49	ALOGPS
logP	-1.4	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	11.34	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	119.8 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	62.59 m³·mol⁻¹	ChemAxon
Polarizability	26.27 Å³	ChemAxon
Number of Rings	0	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

HMDB0252056

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

82891

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91795

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ethyl N2-acetyl-L-argininate (CFc000231587)

MOL for CFc000231587 (Ethyl N2-acetyl-L-argininate)

3D MOL for CFc000231587 (Ethyl N2-acetyl-L-argininate)

3D SDF for CFc000231587 (Ethyl N2-acetyl-L-argininate)

3D-SDF for CFc000231587 (Ethyl N2-acetyl-L-argininate)

PDB for CFc000231587 (Ethyl N2-acetyl-L-argininate)

3D PDB for CFc000231587 (Ethyl N2-acetyl-L-argininate)

SMILES for CFc000231587 (Ethyl N2-acetyl-L-argininate)

INCHI for CFc000231587 (Ethyl N2-acetyl-L-argininate)

Structure for CFc000231587 (Ethyl N2-acetyl-L-argininate)

3D Structure for CFc000231587 (Ethyl N2-acetyl-L-argininate)