ChemFOnt: Showing chemical card for 4-(2-Aminoethylamino)-3-[bis(carboxymethyl)amino]-3-(carboxymethyl)hexanedioic acid (CFc000237502)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:54 UTC

Chemfont ID

CFc000237502

Molecule Identification

Common Name

4-(2-Aminoethylamino)-3-[bis(carboxymethyl)amino]-3-(carboxymethyl)hexanedioic acid

Definition

4-[(2-aminoethyl)amino]-3-[bis(carboxymethyl)amino]-3-(carboxymethyl)hexanedioic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on 4-[(2-aminoethyl)amino]-3-[bis(carboxymethyl)amino]-3-(carboxymethyl)hexanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[(2-Aminoethyl)amino]-3-[bis(carboxymethyl)amino]-3-(carboxymethyl)hexanedioate	Generator
4-(2-Aminoethylamino)-3-[bis(carboxymethyl)amino]-3-(carboxymethyl)hexanedioate	Generator

Chemical Formula

C₁₄H₂₃N₃O₁₀

Average Molecular Weight

393.349

Monoisotopic Molecular Weight

393.138343953

IUPAC Name

4-[(2-aminoethyl)amino]-3-[bis(carboxymethyl)amino]-3-(carboxymethyl)hexanedioic acid

Traditional Name

4-[(2-aminoethyl)amino]-3-[bis(carboxymethyl)amino]-3-(carboxymethyl)hexanedioic acid

CAS Registry Number

Not Available

SMILES

NCCNC(CC(O)=O)C(CC(O)=O)(CC(O)=O)N(CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C14H23N3O10/c15-1-2-16-8(3-9(18)19)14(4-10(20)21,5-11(22)23)17(6-12(24)25)7-13(26)27/h8,16H,1-7,15H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)

InChI Key

GBGYSOHUJQXGIX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Beta amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Amino fatty acid
Fatty acyl
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Amino acid
Secondary amine
Carboxylic acid
Secondary aliphatic amine
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Primary amine
Organic oxide
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
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	9.62 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-8.5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.06	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	227.79 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	84.41 m³·mol⁻¹	ChemAxon
Polarizability	35.25 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257978

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19951831

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20065480

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-(2-Aminoethylamino)-3-[bis(carboxymethyl)amino]-3-(carboxymethyl)hexanedioic acid (CFc000237502)

MOL for CFc000237502 (4-(2-Aminoethylamino)-3-[bis(carboxymethyl)amino]-3-(carboxymethyl)hexanedioic acid)

3D MOL for CFc000237502 (4-(2-Aminoethylamino)-3-[bis(carboxymethyl)amino]-3-(carboxymethyl)hexanedioic acid)

3D SDF for CFc000237502 (4-(2-Aminoethylamino)-3-[bis(carboxymethyl)amino]-3-(carboxymethyl)hexanedioic acid)

3D-SDF for CFc000237502 (4-(2-Aminoethylamino)-3-[bis(carboxymethyl)amino]-3-(carboxymethyl)hexanedioic acid)

PDB for CFc000237502 (4-(2-Aminoethylamino)-3-[bis(carboxymethyl)amino]-3-(carboxymethyl)hexanedioic acid)

3D PDB for CFc000237502 (4-(2-Aminoethylamino)-3-[bis(carboxymethyl)amino]-3-(carboxymethyl)hexanedioic acid)

SMILES for CFc000237502 (4-(2-Aminoethylamino)-3-[bis(carboxymethyl)amino]-3-(carboxymethyl)hexanedioic acid)

INCHI for CFc000237502 (4-(2-Aminoethylamino)-3-[bis(carboxymethyl)amino]-3-(carboxymethyl)hexanedioic acid)

Structure for CFc000237502 (4-(2-Aminoethylamino)-3-[bis(carboxymethyl)amino]-3-(carboxymethyl)hexanedioic acid)

3D Structure for CFc000237502 (4-(2-Aminoethylamino)-3-[bis(carboxymethyl)amino]-3-(carboxymethyl)hexanedioic acid)