ChemFOnt: Showing chemical card for (2R)-3-[4-[4-[(2S)-2-Amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid (CFc000239645)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:53 UTC

Chemfont ID

CFc000239645

Molecule Identification

Common Name

(2R)-3-[4-[4-[(2S)-2-Amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid

Definition

3-{4-[4-({2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl}oxy)phenoxy]phenyl}-2-(diiodoamino)-2-iodopropanoic 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 3-{4-[4-({2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl}oxy)phenoxy]phenyl}-2-(diiodoamino)-2-iodopropanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-{4-[4-({2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl}oxy)phenoxy]phenyl}-2-(diiodoamino)-2-iodopropanoate	Generator
(2R)-3-[4-[4-[(2S)-2-Amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoate	Generator

Chemical Formula

C₃₀H₂₁I₇N₂O₇

Average Molecular Weight

1409.836

Monoisotopic Molecular Weight

1409.46617

IUPAC Name

3-{4-[4-({2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl}oxy)phenoxy]phenyl}-2-(diiodoamino)-2-iodopropanoic acid

Traditional Name

3-{4-[4-({2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl}oxy)phenoxy]phenyl}-2-(diiodoamino)-2-iodopropanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)OC1=CC=C(OC2=CC=C(CC(I)(N(I)I)C(O)=O)C=C2)C=C1

InChI Identifier

InChI=1S/C30H21I7N2O7/c31-21-12-20(13-22(32)26(21)40)45-27-23(33)9-16(10-24(27)34)11-25(38)28(41)46-19-7-5-18(6-8-19)44-17-3-1-15(2-4-17)14-30(35,29(42)43)39(36)37/h1-10,12-13,25,40H,11,14,38H2,(H,42,43)

InChI Key

FJFUEYVSPAXQKV-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
Diphenylether
Alpha-amino acid ester
3-phenylpropanoic-acid
Diaryl ether
Phenol ester
Amphetamine or derivatives
Phenoxy compound
Phenol ether
2-iodophenol
2-halophenol
Aralkylamine
Phenol
Iodobenzene
Halobenzene
Fatty acid ester
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Aryl iodide
Aryl halide
Alpha-halocarboxylic acid or derivatives
Alpha-halocarboxylic acid
Amino acid
Carboxylic acid ester
Ether
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organoiodide
Organohalogen compound
Primary aliphatic amine
Carbonyl group
Amine
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	0.0014 g/L	ALOGPS
logP	3.13	ALOGPS
logP	8.82	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	1.21	ChemAxon
pKa (Strongest Basic)	6.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.55 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	235.13 m³·mol⁻¹	ChemAxon
Polarizability	90.17 Å³	ChemAxon
Number of Rings	4	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

HMDB0260129

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

76070331

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2R)-3-[4-[4-[(2S)-2-Amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid (CFc000239645)

MOL for CFc000239645 ((2R)-3-[4-[4-[(2S)-2-Amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid)

3D MOL for CFc000239645 ((2R)-3-[4-[4-[(2S)-2-Amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid)

3D SDF for CFc000239645 ((2R)-3-[4-[4-[(2S)-2-Amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid)

3D-SDF for CFc000239645 ((2R)-3-[4-[4-[(2S)-2-Amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid)

PDB for CFc000239645 ((2R)-3-[4-[4-[(2S)-2-Amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid)

3D PDB for CFc000239645 ((2R)-3-[4-[4-[(2S)-2-Amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid)

SMILES for CFc000239645 ((2R)-3-[4-[4-[(2S)-2-Amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid)

INCHI for CFc000239645 ((2R)-3-[4-[4-[(2S)-2-Amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid)

Structure for CFc000239645 ((2R)-3-[4-[4-[(2S)-2-Amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid)

3D Structure for CFc000239645 ((2R)-3-[4-[4-[(2S)-2-Amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoyl]oxyphenoxy]phenyl]-2-(diiodoamino)-2-iodopropanoic acid)