ChemFOnt: Showing chemical card for (2S)-2-(Diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2,3-diiodopropanoic acid (CFc000237459)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:50 UTC

Chemfont ID

CFc000237459

Molecule Identification

Common Name

(2S)-2-(Diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2,3-diiodopropanoic acid

Definition

2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2,3-diiodopropanoic acid belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on 2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2,3-diiodopropanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2,3-diiodopropanoate	Generator
(2S)-2-(Diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2,3-diiodopropanoate	Generator

Chemical Formula

C₁₅H₁₁I₄NO₄

Average Molecular Weight

776.874

Monoisotopic Molecular Weight

776.68669

IUPAC Name

2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2,3-diiodopropanoic acid

Traditional Name

2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2,3-diiodopropanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(I)(C(I)C1=CC=C(OC2=CC=C(O)C=C2)C=C1)N(I)I

InChI Identifier

InChI=1S/C15H11I4NO4/c16-13(15(17,14(22)23)20(18)19)9-1-5-11(6-2-9)24-12-7-3-10(21)4-8-12/h1-8,13,21H,(H,22,23)

InChI Key

MLWODHCUQOMOGD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
3-phenylpropanoic-acid
Diaryl ether
Alpha-amino acid or derivatives
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alpha-halocarboxylic acid or derivatives
Alpha-halocarboxylic acid
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organoiodide
Organohalogen compound
Carbonyl group
Alkyl iodide
Alkyl halide
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	0.011 g/L	ALOGPS
logP	5.18	ALOGPS
logP	5.94	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	0.98	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.39 m³·mol⁻¹	ChemAxon
Polarizability	47.75 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

HMDB0257935

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 (2S)-2-(Diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2,3-diiodopropanoic acid (CFc000237459)

MOL for CFc000237459 ((2S)-2-(Diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2,3-diiodopropanoic acid)

3D MOL for CFc000237459 ((2S)-2-(Diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2,3-diiodopropanoic acid)

3D SDF for CFc000237459 ((2S)-2-(Diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2,3-diiodopropanoic acid)

3D-SDF for CFc000237459 ((2S)-2-(Diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2,3-diiodopropanoic acid)

PDB for CFc000237459 ((2S)-2-(Diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2,3-diiodopropanoic acid)

3D PDB for CFc000237459 ((2S)-2-(Diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2,3-diiodopropanoic acid)

SMILES for CFc000237459 ((2S)-2-(Diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2,3-diiodopropanoic acid)

INCHI for CFc000237459 ((2S)-2-(Diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2,3-diiodopropanoic acid)

Structure for CFc000237459 ((2S)-2-(Diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2,3-diiodopropanoic acid)

3D Structure for CFc000237459 ((2S)-2-(Diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2,3-diiodopropanoic acid)