ChemFOnt: Showing chemical card for (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid (CFc000236800)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:09:37 UTC

Chemfont ID

CFc000236800

Molecule Identification

Common Name

(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid

Definition

2-(5-{2-[1-(4-carbamimidoylphenyl)-N-methylformamido]acetyl}-2-(carboxymethoxy)phenoxy)acetic acid belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 2-(5-{2-[1-(4-carbamimidoylphenyl)-N-methylformamido]acetyl}-2-(carboxymethoxy)phenoxy)acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(5-{2-[1-(4-carbamimidoylphenyl)-N-methylformamido]acetyl}-2-(carboxymethoxy)phenoxy)acetate	Generator
(4-{2-[(4-carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetate	Generator
(((4-(4-Amidino-N-methylbenzamido)acetyl)-1,2-phenylene)dioxy)diacetic acid	MeSH

Chemical Formula

C₂₁H₂₁N₃O₈

Average Molecular Weight

443.412

Monoisotopic Molecular Weight

443.132864648

IUPAC Name

2-(5-{2-[1-(4-carbamimidoylphenyl)-N-methylformamido]acetyl}-2-(carboxymethoxy)phenoxy)acetic acid

Traditional Name

5-{2-[1-(4-carbamimidoylphenyl)-N-methylformamido]acetyl}-2-(carboxymethoxy)phenoxyacetic acid

CAS Registry Number

Not Available

SMILES

CN(CC(=O)C1=CC(OCC(O)=O)=C(OCC(O)=O)C=C1)C(=O)C1=CC=C(C=C1)C(N)=N

InChI Identifier

InChI=1S/C21H21N3O8/c1-24(21(30)13-4-2-12(3-5-13)20(22)23)9-15(25)14-6-7-16(31-10-18(26)27)17(8-14)32-11-19(28)29/h2-8H,9-11H2,1H3,(H3,22,23)(H,26,27)(H,28,29)

InChI Key

ZCCMELPMDDSRHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Phenoxyacetate
Benzamide
Benzoic acid or derivatives
Phenoxy compound
Aryl alkyl ketone
Benzoyl
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Carboxamide group
Ether
Carboxylic acid
Carboxylic acid derivative
Carboxylic acid amidine
Amidine
Carboximidamide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.041 g/L	ALOGPS
logP	0.5	ALOGPS
logP	-1.9	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.38	ChemAxon
pKa (Strongest Basic)	10.93	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	180.31 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	121.6 m³·mol⁻¹	ChemAxon
Polarizability	44.1 Å³	ChemAxon
Number of Rings	2	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

HMDB0257276

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8108705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9933077

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid (CFc000236800)

MOL for CFc000236800 ((4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid)

3D MOL for CFc000236800 ((4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid)

3D SDF for CFc000236800 ((4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid)

3D-SDF for CFc000236800 ((4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid)

PDB for CFc000236800 ((4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid)

3D PDB for CFc000236800 ((4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid)

SMILES for CFc000236800 ((4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid)

INCHI for CFc000236800 ((4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid)

Structure for CFc000236800 ((4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid)

3D Structure for CFc000236800 ((4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid)