ChemFOnt: Showing chemical card for N-Acetyl-L-phenylalanyl-3,5-diiodo-L-tyrosine (CFc000234584)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:34 UTC

Chemfont ID

CFc000234584

Molecule Identification

Common Name

N-Acetyl-L-phenylalanyl-3,5-diiodo-L-tyrosine

Definition

N-Acetyl-L-phenylalanyl-3,5-diiodo-L-tyrosine, also known as apdt-3,5 or N-acetyl-phe-3,5-diiodo-tyr, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review a small amount of articles have been published on N-Acetyl-L-phenylalanyl-3,5-diiodo-L-tyrosine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
APDT-3,5	HMDB
N-Acetyl-L-phenylalanyl-L-3,5-diiodotyrosine	HMDB
N-Acetyl-phe-3,5-diiodo-tyr	HMDB

Chemical Formula

C₂₀H₂₀I₂N₂O₅

Average Molecular Weight

622.198

Monoisotopic Molecular Weight

621.94616

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H20I2N2O5/c1-11(25)23-16(9-12-5-3-2-4-6-12)19(27)24-17(20(28)29)10-13-7-14(21)18(26)15(22)8-13/h2-8,16-17,26H,9-10H2,1H3,(H,23,25)(H,24,27)(H,28,29)

InChI Key

DWIHCEZUWCRUES-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
2-halophenol
2-iodophenol
Halobenzene
Iodobenzene
Phenol
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organohalogen compound
Organoiodide
Organonitrogen compound
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	0.012 g/L	ALOGPS
logP	3.85	ALOGPS
logP	3.57	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	2.65	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.73 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	125.18 m³·mol⁻¹	ChemAxon
Polarizability	48.57 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

HMDB0255059

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

90457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100101

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetyl-L-phenylalanyl-3,5-diiodo-L-tyrosine (CFc000234584)

MOL for CFc000234584 (N-Acetyl-L-phenylalanyl-3,5-diiodo-L-tyrosine)

3D MOL for CFc000234584 (N-Acetyl-L-phenylalanyl-3,5-diiodo-L-tyrosine)

3D SDF for CFc000234584 (N-Acetyl-L-phenylalanyl-3,5-diiodo-L-tyrosine)

3D-SDF for CFc000234584 (N-Acetyl-L-phenylalanyl-3,5-diiodo-L-tyrosine)

PDB for CFc000234584 (N-Acetyl-L-phenylalanyl-3,5-diiodo-L-tyrosine)

3D PDB for CFc000234584 (N-Acetyl-L-phenylalanyl-3,5-diiodo-L-tyrosine)

SMILES for CFc000234584 (N-Acetyl-L-phenylalanyl-3,5-diiodo-L-tyrosine)

INCHI for CFc000234584 (N-Acetyl-L-phenylalanyl-3,5-diiodo-L-tyrosine)

Structure for CFc000234584 (N-Acetyl-L-phenylalanyl-3,5-diiodo-L-tyrosine)

3D Structure for CFc000234584 (N-Acetyl-L-phenylalanyl-3,5-diiodo-L-tyrosine)