ChemFOnt: Showing chemical card for 2-amino-3-[4-(3,4-dihydroxyphenoxy)-3,5-diiodophenyl]propanoic acid (CFc000140864)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:05 UTC

Chemfont ID

CFc000140864

Molecule Identification

Common Name

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

Definition

CHEMBL556518 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 CHEMBL556518.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₁₃I₂NO₅

Average Molecular Weight

541.08

Monoisotopic Molecular Weight

540.88831

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H13I2NO5/c16-9-3-7(5-11(18)15(21)22)4-10(17)14(9)23-8-1-2-12(19)13(20)6-8/h1-4,6,11,19-20H,5,18H2,(H,21,22)

InChI Key

WMSXNNODTVPGDN-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
Catechol
Phenol ether
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Halobenzene
Iodobenzene
Aryl halide
Benzenoid
Aryl iodide
Monocyclic benzene moiety
Amino acid
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxide
Primary aliphatic amine
Organohalogen compound
Organoiodide
Organonitrogen compound
Amine
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Primary amine
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
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	0.06 g/L	ALOGPS
logP	0.33	ALOGPS
logP	1.57	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	0.31	ChemAxon
pKa (Strongest Basic)	9.58	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	102.04 m³·mol⁻¹	ChemAxon
Polarizability	39.49 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

HMDB0160456

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23222952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13942148

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-(3,4-dihydroxyphenoxy)-3,5-diiodophenyl]propanoic acid (CFc000140864)

MOL for CFc000140864 (2-amino-3-[4-(3,4-dihydroxyphenoxy)-3,5-diiodophenyl]propanoic acid)

3D MOL for CFc000140864 (2-amino-3-[4-(3,4-dihydroxyphenoxy)-3,5-diiodophenyl]propanoic acid)

3D SDF for CFc000140864 (2-amino-3-[4-(3,4-dihydroxyphenoxy)-3,5-diiodophenyl]propanoic acid)

3D-SDF for CFc000140864 (2-amino-3-[4-(3,4-dihydroxyphenoxy)-3,5-diiodophenyl]propanoic acid)

PDB for CFc000140864 (2-amino-3-[4-(3,4-dihydroxyphenoxy)-3,5-diiodophenyl]propanoic acid)

3D PDB for CFc000140864 (2-amino-3-[4-(3,4-dihydroxyphenoxy)-3,5-diiodophenyl]propanoic acid)

SMILES for CFc000140864 (2-amino-3-[4-(3,4-dihydroxyphenoxy)-3,5-diiodophenyl]propanoic acid)

INCHI for CFc000140864 (2-amino-3-[4-(3,4-dihydroxyphenoxy)-3,5-diiodophenyl]propanoic acid)

Structure for CFc000140864 (2-amino-3-[4-(3,4-dihydroxyphenoxy)-3,5-diiodophenyl]propanoic acid)

3D Structure for CFc000140864 (2-amino-3-[4-(3,4-dihydroxyphenoxy)-3,5-diiodophenyl]propanoic acid)