ChemFOnt: Showing chemical card for 3-[(2-Aminoethylamino)methyl]-3-[bis(carboxymethyl)amino]pentanedioic acid (CFc000237455)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:49 UTC

Chemfont ID

CFc000237455

Molecule Identification

Common Name

3-[(2-Aminoethylamino)methyl]-3-[bis(carboxymethyl)amino]pentanedioic acid

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-{[(2-aminoethyl)amino]methyl}-3-[bis(carboxymethyl)amino]pentanedioate	Generator
3-[(2-Aminoethylamino)methyl]-3-[bis(carboxymethyl)amino]pentanedioate	Generator

Chemical Formula

C₁₂H₂₁N₃O₈

Average Molecular Weight

335.313

Monoisotopic Molecular Weight

335.132864648

IUPAC Name

3-{[(2-aminoethyl)amino]methyl}-3-[bis(carboxymethyl)amino]pentanedioic acid

Traditional Name

3-{[(2-aminoethyl)amino]methyl}-3-[bis(carboxymethyl)amino]pentanedioic acid

CAS Registry Number

Not Available

SMILES

NCCNCC(CC(O)=O)(CC(O)=O)N(CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C12H21N3O8/c13-1-2-14-7-12(3-8(16)17,4-9(18)19)15(5-10(20)21)6-11(22)23/h14H,1-7,13H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)

InChI Key

FFTUNFRRZGLQPQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Amino fatty acid
Fatty acyl
Amino acid or derivatives
Tertiary amine
Amino acid
Tertiary aliphatic amine
Secondary amine
Secondary aliphatic amine
Carboxylic acid
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Amine
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	5.74 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-7.9	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	1.91	ChemAxon
pKa (Strongest Basic)	10.12	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	190.49 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	73.96 m³·mol⁻¹	ChemAxon
Polarizability	31.07 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

HMDB0257931

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

23431886

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[(2-Aminoethylamino)methyl]-3-[bis(carboxymethyl)amino]pentanedioic acid (CFc000237455)

MOL for CFc000237455 (3-[(2-Aminoethylamino)methyl]-3-[bis(carboxymethyl)amino]pentanedioic acid)

3D MOL for CFc000237455 (3-[(2-Aminoethylamino)methyl]-3-[bis(carboxymethyl)amino]pentanedioic acid)

3D SDF for CFc000237455 (3-[(2-Aminoethylamino)methyl]-3-[bis(carboxymethyl)amino]pentanedioic acid)

3D-SDF for CFc000237455 (3-[(2-Aminoethylamino)methyl]-3-[bis(carboxymethyl)amino]pentanedioic acid)

PDB for CFc000237455 (3-[(2-Aminoethylamino)methyl]-3-[bis(carboxymethyl)amino]pentanedioic acid)

3D PDB for CFc000237455 (3-[(2-Aminoethylamino)methyl]-3-[bis(carboxymethyl)amino]pentanedioic acid)

SMILES for CFc000237455 (3-[(2-Aminoethylamino)methyl]-3-[bis(carboxymethyl)amino]pentanedioic acid)

INCHI for CFc000237455 (3-[(2-Aminoethylamino)methyl]-3-[bis(carboxymethyl)amino]pentanedioic acid)

Structure for CFc000237455 (3-[(2-Aminoethylamino)methyl]-3-[bis(carboxymethyl)amino]pentanedioic acid)

3D Structure for CFc000237455 (3-[(2-Aminoethylamino)methyl]-3-[bis(carboxymethyl)amino]pentanedioic acid)