ChemFOnt: Showing chemical card for 2-Amino-3-(4-(4-hydroxyphenoxy)-3-iodophenyl)propanoic acid (CFc000224267)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:36 UTC

Chemfont ID

CFc000224267

Molecule Identification

Common Name

2-Amino-3-(4-(4-hydroxyphenoxy)-3-iodophenyl)propanoic acid

Definition

2-Amino-3-(4-(4-hydroxyphenoxy)-3-iodophenyl)propanoic acid, also known as 3-iodothyronine, 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 2-Amino-3-(4-(4-hydroxyphenoxy)-3-iodophenyl)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-3-(4-(4-hydroxyphenoxy)-3-iodophenyl)propanoate	Generator
3-Iodothyronine	HMDB
3-Monoiodothyronine	HMDB
3-Monoiodothyronine, (DL-tyr)-isomer	HMDB
3-Monoiodothyronine, (L-tyr)-isomer	HMDB
3-Monoiodothyronine, 125I-labeled, (L-tyr)-isomer	HMDB

Chemical Formula

C₁₅H₁₄INO₄

Average Molecular Weight

399.184

Monoisotopic Molecular Weight

398.99675

IUPAC Name

2-amino-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoic acid

Traditional Name

2-amino-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)

InChI Key

SXQVOFSDWXYIRP-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
Diaryl ether
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
Phenoxy compound
Phenol ether
Iodobenzene
Halobenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Aryl iodide
Aryl halide
Benzenoid
Monocyclic benzene moiety
Amino acid
Ether
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary aliphatic amine
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
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	0.046 g/L	ALOGPS
logP	0.14	ALOGPS
logP	0.94	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	0.79	ChemAxon
pKa (Strongest Basic)	9.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.78 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	86.7 m³·mol⁻¹	ChemAxon
Polarizability	33.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244731

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

110336

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123785

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Amino-3-(4-(4-hydroxyphenoxy)-3-iodophenyl)propanoic acid (CFc000224267)

MOL for CFc000224267 (2-Amino-3-(4-(4-hydroxyphenoxy)-3-iodophenyl)propanoic acid)

3D MOL for CFc000224267 (2-Amino-3-(4-(4-hydroxyphenoxy)-3-iodophenyl)propanoic acid)

3D SDF for CFc000224267 (2-Amino-3-(4-(4-hydroxyphenoxy)-3-iodophenyl)propanoic acid)

3D-SDF for CFc000224267 (2-Amino-3-(4-(4-hydroxyphenoxy)-3-iodophenyl)propanoic acid)

PDB for CFc000224267 (2-Amino-3-(4-(4-hydroxyphenoxy)-3-iodophenyl)propanoic acid)

3D PDB for CFc000224267 (2-Amino-3-(4-(4-hydroxyphenoxy)-3-iodophenyl)propanoic acid)

SMILES for CFc000224267 (2-Amino-3-(4-(4-hydroxyphenoxy)-3-iodophenyl)propanoic acid)

INCHI for CFc000224267 (2-Amino-3-(4-(4-hydroxyphenoxy)-3-iodophenyl)propanoic acid)

Structure for CFc000224267 (2-Amino-3-(4-(4-hydroxyphenoxy)-3-iodophenyl)propanoic acid)

3D Structure for CFc000224267 (2-Amino-3-(4-(4-hydroxyphenoxy)-3-iodophenyl)propanoic acid)