ChemFOnt: Showing chemical card for 3,5-diiodo-L-tyrosinate(1-) (CFc000043034)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:52 UTC

Chemfont ID

CFc000043034

Molecule Identification

Common Name

3,5-diiodo-L-tyrosinate(1-)

Definition

3,5-diiodo-L-tyrosinate(1-) is also known as Acid, iodogorgoic or Iodogorgoic acid. 3,5-diiodo-L-tyrosinate(1-) is considered to be practically insoluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-3-(4-hydroxy-3,5-diiodophenyl)propanoate	Generator
Iodogorgoic acid	MeSH, HMDB
Diiodotyrosine	MeSH, HMDB
Acid, iodogorgoic	MeSH, HMDB
3,5-Diiodo-L-tyrosinic acid(1-)	Generator

Chemical Formula

C₉H₉I₂NO₃

Average Molecular Weight

432.984

Monoisotopic Molecular Weight

432.86718

IUPAC Name

2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

Traditional Name

3,5-diiodotyrosine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)

InChI Key

NYPYHUZRZVSYKL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
2-iodophenol
2-halophenol
Iodobenzene
Halobenzene
Phenol
Aralkylamine
Aryl halide
Benzenoid
Aryl iodide
Monocyclic benzene moiety
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organohalogen compound
Primary aliphatic amine
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

Not Available

Exogenous (HMDB: HMDB0062622)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.52 g/L	ALOGPS
logP	-0.7	ALOGPS
logP	0.37	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	0.48	ChemAxon
pKa (Strongest Basic)	9.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	73.82 m³·mol⁻¹	ChemAxon
Polarizability	29.09 Å³	ChemAxon
Number of Rings	1	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

HMDB0062622

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

6181

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,5-diiodo-L-tyrosinate(1-) (CFc000043034)

MOL for CFc000043034 (3,5-diiodo-L-tyrosinate(1-))

3D MOL for CFc000043034 (3,5-diiodo-L-tyrosinate(1-))

3D SDF for CFc000043034 (3,5-diiodo-L-tyrosinate(1-))

3D-SDF for CFc000043034 (3,5-diiodo-L-tyrosinate(1-))

PDB for CFc000043034 (3,5-diiodo-L-tyrosinate(1-))

3D PDB for CFc000043034 (3,5-diiodo-L-tyrosinate(1-))

SMILES for CFc000043034 (3,5-diiodo-L-tyrosinate(1-))

INCHI for CFc000043034 (3,5-diiodo-L-tyrosinate(1-))

Structure for CFc000043034 (3,5-diiodo-L-tyrosinate(1-))

3D Structure for CFc000043034 (3,5-diiodo-L-tyrosinate(1-))