ChemFOnt: Showing chemical card for 2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CFc000234457)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:21 UTC

Chemfont ID

CFc000234457

Molecule Identification

Common Name

2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

Definition

2-{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)-1-{[(4,4-diphenylcyclohexyl)(hydroxy)phosphoryl]oxy}ethyl](carboxymethyl)amino}acetic 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 2-{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)-1-{[(4,4-diphenylcyclohexyl)(hydroxy)phosphoryl]oxy}ethyl](carboxymethyl)amino}acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)-1-{[(4,4-diphenylcyclohexyl)(hydroxy)phosphoryl]oxy}ethyl](carboxymethyl)amino}acetate	Generator
2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetate	Generator

Chemical Formula

C₃₂H₄₂N₃O₁₃P

Average Molecular Weight

707.67

Monoisotopic Molecular Weight

707.245525422

IUPAC Name

2-{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)-1-{[(4,4-diphenylcyclohexyl)(hydroxy)phosphoryl]oxy}ethyl](carboxymethyl)amino}acetic acid

Traditional Name

{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)-1-{[4,4-diphenylcyclohexyl(hydroxy)phosphoryl]oxy}ethyl](carboxymethyl)amino}acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(OP(O)(=O)C1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1)N(CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C32H42N3O13P/c36-27(37)18-33(15-16-34(19-28(38)39)20-29(40)41)17-26(35(21-30(42)43)22-31(44)45)48-49(46,47)25-11-13-32(14-12-25,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-10,25-26H,11-22H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)

InChI Key

VCEPQOMQOCPLHN-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
Diphenylmethane
Alpha-amino acid or derivatives
Alpha-amino acid
Benzenoid
Phosphonic acid ester
Monocyclic benzene moiety
Organophosphonic acid derivative
Organophosphonic acid
Amino acid
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	0.0065 g/L	ALOGPS
logP	1.27	ALOGPS
logP	-0.66	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	0.69	ChemAxon
pKa (Strongest Basic)	8.62	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	242.75 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	181.85 m³·mol⁻¹	ChemAxon
Polarizability	68.52 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0254932

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CFc000234457)

MOL for CFc000234457 (2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid)

3D MOL for CFc000234457 (2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid)

3D SDF for CFc000234457 (2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid)

3D-SDF for CFc000234457 (2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid)

PDB for CFc000234457 (2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid)

3D PDB for CFc000234457 (2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid)

SMILES for CFc000234457 (2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid)

INCHI for CFc000234457 (2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid)

Structure for CFc000234457 (2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid)

3D Structure for CFc000234457 (2-[[(2R)-2-[Bis(carboxymethyl)amino]-2-[(4,4-diphenylcyclohexyl)-hydroxyphosphoryl]oxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid)