ChemFOnt: Showing chemical card for 6-{4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2-iodophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000136659)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:21 UTC

Chemfont ID

CFc000136659

Molecule Identification

Common Name

6-{4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2-iodophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2-iodophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 6-[4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2-iodophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[4-[4-(2-Amino-2-carboxyethyl)-2,6-diiodophenoxy]-2-iodophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2-iodophenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₁H₂₀I₃NO₁₀

Average Molecular Weight

827.101

Monoisotopic Molecular Weight

826.82213

IUPAC Name

6-{4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2-iodophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2-iodophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CC(I)=C(OC2=CC(I)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)C(I)=C1)C(O)=O

InChI Identifier

InChI=1S/C21H20I3NO10/c22-9-6-8(33-17-10(23)3-7(4-11(17)24)5-12(25)19(29)30)1-2-13(9)34-21-16(28)14(26)15(27)18(35-21)20(31)32/h1-4,6,12,14-16,18,21,26-28H,5,25H2,(H,29,30)(H,31,32)

InChI Key

YYFGGGCINNGOLE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Diphenylether
Hexose monosaccharide
Diaryl ether
Glycosyl compound
O-glycosyl compound
3-phenylpropanoic-acid
Amphetamine or derivatives
Alpha-amino acid
Phenoxy compound
Phenol ether
Aralkylamine
Beta-hydroxy acid
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Pyran
Hydroxy acid
Monosaccharide
Oxane
Amino acid
Secondary alcohol
Polyol
Oxacycle
Carboxylic acid
Acetal
Organoheterocyclic compound
Ether
Amine
Organic nitrogen compound
Alcohol
Primary amine
Carbonyl group
Primary aliphatic amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.067 g/L	ALOGPS
logP	-0.15	ALOGPS
logP	0.77	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	0.29	ChemAxon
pKa (Strongest Basic)	9.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	189 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.44 m³·mol⁻¹	ChemAxon
Polarizability	59.05 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

HMDB0156251

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

74960819

PDB ID

Not Available

ChEBI ID

184885

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-{4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2-iodophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000136659)

MOL for CFc000136659 (6-{4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2-iodophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000136659 (6-{4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2-iodophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000136659 (6-{4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2-iodophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000136659 (6-{4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2-iodophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000136659 (6-{4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2-iodophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000136659 (6-{4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2-iodophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000136659 (6-{4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2-iodophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000136659 (6-{4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2-iodophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000136659 (6-{4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2-iodophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000136659 (6-{4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2-iodophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)