ChemFOnt: Showing chemical card for 2-(Bis(2-(2,6-dioxomorpholino)ethyl)amino)acetic acid (CFc000225186)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:21 UTC

Chemfont ID

CFc000225186

Molecule Identification

Common Name

2-(Bis(2-(2,6-dioxomorpholino)ethyl)amino)acetic acid

Definition

2-(Bis(2-(2,6-dioxomorpholino)ethyl)amino)acetic acid, also known as CDTPAA or dtpa cyclic anhydride, 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 2-(Bis(2-(2,6-dioxomorpholino)ethyl)amino)acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Bis(2-(2,6-dioxomorpholino)ethyl)amino)acetate	Generator
CDTPAA	HMDB
DTPA cyclic anhydride	HMDB
Cyclic dtpa anhydride	HMDB

Chemical Formula

C₁₄H₁₉N₃O₈

Average Molecular Weight

357.319

Monoisotopic Molecular Weight

357.117214584

IUPAC Name

2-{bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino}acetic acid

Traditional Name

{bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino}acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CN(CCN1CC(=O)OC(=O)C1)CCN1CC(=O)OC(=O)C1

InChI Identifier

InChI=1S/C14H19N3O8/c18-10(19)5-15(1-3-16-6-11(20)24-12(21)7-16)2-4-17-8-13(22)25-14(23)9-17/h1-9H2,(H,18,19)

InChI Key

RAZLJUXJEOEYAM-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
Alpha-amino acid
Alpha-amino acid or derivatives
Morpholine
Oxazinane
Carboxylic acid anhydride
Amino acid or derivatives
Amino acid
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid
Organoheterocyclic compound
Azacycle
Oxacycle
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	15.7 g/L	ALOGPS
logP	-0.85	ALOGPS
logP	-4.8	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.07	ChemAxon
pKa (Strongest Basic)	8.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	133.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	80.04 m³·mol⁻¹	ChemAxon
Polarizability	33.77 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

HMDB0245650

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

91101

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100825

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(Bis(2-(2,6-dioxomorpholino)ethyl)amino)acetic acid (CFc000225186)

MOL for CFc000225186 (2-(Bis(2-(2,6-dioxomorpholino)ethyl)amino)acetic acid)

3D MOL for CFc000225186 (2-(Bis(2-(2,6-dioxomorpholino)ethyl)amino)acetic acid)

3D SDF for CFc000225186 (2-(Bis(2-(2,6-dioxomorpholino)ethyl)amino)acetic acid)

3D-SDF for CFc000225186 (2-(Bis(2-(2,6-dioxomorpholino)ethyl)amino)acetic acid)

PDB for CFc000225186 (2-(Bis(2-(2,6-dioxomorpholino)ethyl)amino)acetic acid)

3D PDB for CFc000225186 (2-(Bis(2-(2,6-dioxomorpholino)ethyl)amino)acetic acid)

SMILES for CFc000225186 (2-(Bis(2-(2,6-dioxomorpholino)ethyl)amino)acetic acid)

INCHI for CFc000225186 (2-(Bis(2-(2,6-dioxomorpholino)ethyl)amino)acetic acid)

Structure for CFc000225186 (2-(Bis(2-(2,6-dioxomorpholino)ethyl)amino)acetic acid)

3D Structure for CFc000225186 (2-(Bis(2-(2,6-dioxomorpholino)ethyl)amino)acetic acid)