ChemFOnt: Showing chemical card for 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid (CFc000229908)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:57:01 UTC

Chemfont ID

CFc000229908

Molecule Identification

Common Name

4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid

Definition

4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid, also known as 4-cema-benzoyl-glutamic acid, belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamate	Generator
4-CEMA-benzoyl-glutamic acid	MeSH

Chemical Formula

C₁₇H₂₃ClN₂O₈S

Average Molecular Weight

450.89

Monoisotopic Molecular Weight

450.0863646

IUPAC Name

2-({4-[(2-chloroethyl)[2-(methanesulfonyloxy)ethyl]amino]phenyl}formamido)pentanedioic acid

Traditional Name

2-({4-[(2-chloroethyl)[2-(methanesulfonyloxy)ethyl]amino]phenyl}formamido)pentanedioic acid

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)OCCN(CCCl)C1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C17H23ClN2O8S/c1-29(26,27)28-11-10-20(9-8-18)13-4-2-12(3-5-13)16(23)19-14(17(24)25)6-7-15(21)22/h2-5,14H,6-11H2,1H3,(H,19,23)(H,21,22)(H,24,25)

InChI Key

QVWYCTGTGHDWFQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid
Hippuric acid or derivatives
Aminobenzamide
Aminobenzoic acid or derivatives
Benzoic acid or derivatives
Benzamide
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzoyl
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Organosulfonic acid ester
Sulfonic acid ester
Methanesulfonate
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Amino acid
Tertiary amine
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Alkyl chloride
Organohalogen compound
Organochloride
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Amine
Alkyl halide
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	0.1 g/L	ALOGPS
logP	1.1	ALOGPS
logP	0.76	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	150.31 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	104.22 m³·mol⁻¹	ChemAxon
Polarizability	43.93 Å³	ChemAxon
Number of Rings	1	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

HMDB0250374

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9147630

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10972423

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid (CFc000229908)

MOL for CFc000229908 (4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid)

3D MOL for CFc000229908 (4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid)

3D SDF for CFc000229908 (4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid)

3D-SDF for CFc000229908 (4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid)

PDB for CFc000229908 (4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid)

3D PDB for CFc000229908 (4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid)

SMILES for CFc000229908 (4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid)

INCHI for CFc000229908 (4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid)

Structure for CFc000229908 (4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid)

3D Structure for CFc000229908 (4-((2-Chloroethyl)(2-mesyloxyethyl)amino)benzoylglutamic acid)