ChemFOnt: Showing chemical card for 2-amino-3-[4-(2,4-dihydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid (CFc000136658)

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

CFc000136658

Molecule Identification

Common Name

2-amino-3-[4-(2,4-dihydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

Definition

2-amino-3-[4-(2,4-dihydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic 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 2-amino-3-[4-(2,4-dihydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-3-[4-(2,4-dihydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate	Generator

Chemical Formula

C₁₅H₁₂I₃NO₅

Average Molecular Weight

666.976

Monoisotopic Molecular Weight

666.78496

IUPAC Name

2-amino-3-[4-(2,4-dihydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

Traditional Name

2-amino-3-[4-(2,4-dihydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H12I3NO5/c16-7-3-6(5-9(19)15(22)23)4-8(17)14(7)24-11-2-1-10(20)12(18)13(11)21/h1-4,9,20-21H,5,19H2,(H,22,23)

InChI Key

SDUHHYITNZWOQN-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
3-phenylpropanoic-acid
Diaryl ether
Alpha-amino acid
Amphetamine or derivatives
2-iodophenol
2-halophenol
Phenoxy compound
Resorcinol
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Halobenzene
Aralkylamine
Iodobenzene
Phenol
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Benzenoid
Amino acid
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
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

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.065 g/L	ALOGPS
logP	0.69	ALOGPS
logP	2.49	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	0.23	ChemAxon
pKa (Strongest Basic)	9.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	113.01 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	115.41 m³·mol⁻¹	ChemAxon
Polarizability	45.11 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0156250

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 2-amino-3-[4-(2,4-dihydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid (CFc000136658)

MOL for CFc000136658 (2-amino-3-[4-(2,4-dihydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid)

3D MOL for CFc000136658 (2-amino-3-[4-(2,4-dihydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid)

3D SDF for CFc000136658 (2-amino-3-[4-(2,4-dihydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid)

3D-SDF for CFc000136658 (2-amino-3-[4-(2,4-dihydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid)

PDB for CFc000136658 (2-amino-3-[4-(2,4-dihydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid)

3D PDB for CFc000136658 (2-amino-3-[4-(2,4-dihydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid)

SMILES for CFc000136658 (2-amino-3-[4-(2,4-dihydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid)

INCHI for CFc000136658 (2-amino-3-[4-(2,4-dihydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid)

Structure for CFc000136658 (2-amino-3-[4-(2,4-dihydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid)

3D Structure for CFc000136658 (2-amino-3-[4-(2,4-dihydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid)