ChemFOnt: Showing chemical card for 3-[3-[4-[5-(2-Carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid (CFc000232094)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:00:59 UTC

Chemfont ID

CFc000232094

Molecule Identification

Common Name

3-[3-[4-[5-(2-Carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid

Definition

3-[3-[4-[5-(2-Carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic 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-[3-[4-[5-(2-Carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[3-[4-[5-(2-Carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoate	Generator

Chemical Formula

C₂₆H₃₂N₂O₁₀

Average Molecular Weight

532.546

Monoisotopic Molecular Weight

532.205695238

IUPAC Name

3-(3-{4-[5-(2-carboxyethyl)-2-hydroxyphenyl]-1,4-bis[(carboxymethyl)amino]butyl}-4-hydroxyphenyl)propanoic acid

Traditional Name

3-(3-{4-[5-(2-carboxyethyl)-2-hydroxyphenyl]-1,4-bis[(carboxymethyl)amino]butyl}-4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC1=CC(C(CCC(NCC(O)=O)C2=C(O)C=CC(CCC(O)=O)=C2)NCC(O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C26H32N2O10/c29-21-7-1-15(3-9-23(31)32)11-17(21)19(27-13-25(35)36)5-6-20(28-14-26(37)38)18-12-16(2-8-22(18)30)4-10-24(33)34/h1-2,7-8,11-12,19-20,27-30H,3-6,9-10,13-14H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)

InChI Key

DDNZVAQYZBXDOP-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
3-phenylpropanoic-acid
Phenylbutylamine
Alpha-amino acid
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Amino acid
Secondary amine
Carboxylic acid
Secondary aliphatic amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organic oxygen compound
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	0.058 g/L	ALOGPS
logP	-0.47	ALOGPS
logP	-2.9	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	1.24	ChemAxon
pKa (Strongest Basic)	10.83	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	213.72 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	133.44 m³·mol⁻¹	ChemAxon
Polarizability	53.89 Å³	ChemAxon
Number of Rings	2	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

HMDB0252565

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2300196

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3036111

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[3-[4-[5-(2-Carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid (CFc000232094)

MOL for CFc000232094 (3-[3-[4-[5-(2-Carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid)

3D MOL for CFc000232094 (3-[3-[4-[5-(2-Carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid)

3D SDF for CFc000232094 (3-[3-[4-[5-(2-Carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid)

3D-SDF for CFc000232094 (3-[3-[4-[5-(2-Carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid)

PDB for CFc000232094 (3-[3-[4-[5-(2-Carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid)

3D PDB for CFc000232094 (3-[3-[4-[5-(2-Carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid)

SMILES for CFc000232094 (3-[3-[4-[5-(2-Carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid)

INCHI for CFc000232094 (3-[3-[4-[5-(2-Carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid)

Structure for CFc000232094 (3-[3-[4-[5-(2-Carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid)

3D Structure for CFc000232094 (3-[3-[4-[5-(2-Carboxyethyl)-2-hydroxyphenyl]-1,4-bis(carboxymethylamino)butyl]-4-hydroxyphenyl]propanoic acid)