ChemFOnt: Showing chemical card for N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid (CFc000232583)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:01:53 UTC

Chemfont ID

CFc000232583

Molecule Identification

Common Name

N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid

Definition

2-({2-[(carboxymethyl)[(2-hydroxyphenyl)methyl]amino]ethyl}[(2-hydroxyphenyl)methyl]amino)acetic acid belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 2-({2-[(carboxymethyl)[(2-hydroxyphenyl)methyl]amino]ethyl}[(2-hydroxyphenyl)methyl]amino)acetic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({2-[(carboxymethyl)[(2-hydroxyphenyl)methyl]amino]ethyl}[(2-hydroxyphenyl)methyl]amino)acetate	Generator
N,N'-bis(2-hydroxybenzyl)ethylenediamine diacetic acid	MeSH
N,N'-bis(2-hydroxybenzyl)ethylenediamine-N,n'-diacetic acid	MeSH

Chemical Formula

C₂₀H₂₄N₂O₆

Average Molecular Weight

388.4144

Monoisotopic Molecular Weight

388.16343651

IUPAC Name

2-({2-[(carboxymethyl)[(2-hydroxyphenyl)methyl]amino]ethyl}[(2-hydroxyphenyl)methyl]amino)acetic acid

Traditional Name

({2-[(carboxymethyl)[(2-hydroxyphenyl)methyl]amino]ethyl}[(2-hydroxyphenyl)methyl]amino)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CN(CCN(CC(O)=O)CC1=CC=CC=C1O)CC1=CC=CC=C1O

InChI Identifier

InChI=1S/C20H24N2O6/c23-17-7-3-1-5-15(17)11-21(13-19(25)26)9-10-22(14-20(27)28)12-16-6-2-4-8-18(16)24/h1-8,23-24H,9-14H2,(H,25,26)(H,27,28)

InChI Key

GRUVVLWKPGIYEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Benzylamine
Phenylmethylamine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Amino acid
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
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	0.27 g/L	ALOGPS
logP	1.28	ALOGPS
logP	-2.9	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	10.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.54 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	103.36 m³·mol⁻¹	ChemAxon
Polarizability	38.94 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

37336

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid (CFc000232583)

MOL for CFc000232583 (N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid)

3D MOL for CFc000232583 (N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid)

3D SDF for CFc000232583 (N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid)

3D-SDF for CFc000232583 (N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid)

PDB for CFc000232583 (N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid)

3D PDB for CFc000232583 (N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid)

SMILES for CFc000232583 (N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid)

INCHI for CFc000232583 (N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid)

Structure for CFc000232583 (N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid)

3D Structure for CFc000232583 (N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid)