ChemFOnt: Showing chemical card for Acetyl-Tyr-Val-Ala-Asp-aldehyde (CFc000227312)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:16 UTC

Chemfont ID

CFc000227312

Molecule Identification

Common Name

Acetyl-Tyr-Val-Ala-Asp-aldehyde

Definition

3-[2-[[2-[[2-Acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-oxobutanoic acid, also known as ac-tyr-val-ala-asp-cho or N-acetyltyrosyl-valyl-alanyl-aspartyl aldehyde, belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on 3-[2-[[2-[[2-Acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-oxobutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[2-[[2-[[2-Acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-oxobutanoate	Generator
3-[(1-Hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-methylbutylidene]amino}propylidene)amino]-4-oxobutanoate	HMDB
Ac-tyr-val-ala-asp-cho	HMDB
N-Acetyltyrosyl-valyl-alanyl-aspartyl aldehyde	HMDB
YCAD-cho	HMDB
Acetyl-tyr-val-ala-asp-cho	HMDB
Acetyl-tyrosyl-valyl-alanyl-aspartinal	HMDB
Ac-yvad-cho	MeSH

Chemical Formula

C₂₃H₃₂N₄O₈

Average Molecular Weight

492.529

Monoisotopic Molecular Weight

492.222014006

IUPAC Name

3-(2-{2-[2-acetamido-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido}propanamido)-4-oxobutanoic acid

Traditional Name

3-(2-{2-[2-acetamido-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido}propanamido)-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)

InChI Key

LPIARALSGDVZEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Alpha-amino acid amide
Alanine or derivatives
Beta amino acid or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Fatty amide
N-acyl-amine
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Aldehyde
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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	0.13 g/L	ALOGPS
logP	0.37	ALOGPS
logP	-0.93	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.9	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	122.54 m³·mol⁻¹	ChemAxon
Polarizability	48.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247776

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4339

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Acetyl-Tyr-Val-Ala-Asp-aldehyde (CFc000227312)

MOL for CFc000227312 (Acetyl-Tyr-Val-Ala-Asp-aldehyde)

3D MOL for CFc000227312 (Acetyl-Tyr-Val-Ala-Asp-aldehyde)

3D SDF for CFc000227312 (Acetyl-Tyr-Val-Ala-Asp-aldehyde)

3D-SDF for CFc000227312 (Acetyl-Tyr-Val-Ala-Asp-aldehyde)

PDB for CFc000227312 (Acetyl-Tyr-Val-Ala-Asp-aldehyde)

3D PDB for CFc000227312 (Acetyl-Tyr-Val-Ala-Asp-aldehyde)

SMILES for CFc000227312 (Acetyl-Tyr-Val-Ala-Asp-aldehyde)

INCHI for CFc000227312 (Acetyl-Tyr-Val-Ala-Asp-aldehyde)

Structure for CFc000227312 (Acetyl-Tyr-Val-Ala-Asp-aldehyde)

3D Structure for CFc000227312 (Acetyl-Tyr-Val-Ala-Asp-aldehyde)