ChemFOnt: Showing chemical card for N-Acetyl-Asp-Glu-Val-Asp-CHO (CFc000227460)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:32 UTC

Chemfont ID

CFc000227460

Molecule Identification

Common Name

N-Acetyl-Asp-Glu-Val-Asp-CHO

Definition

N-Acetyl-Asp-Glu-Val-Asp-CHO 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 a significant number of articles have been published on N-Acetyl-Asp-Glu-Val-Asp-CHO.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀N₄O₁₂

Average Molecular Weight

530.487

Monoisotopic Molecular Weight

530.186022422

IUPAC Name

3-{2-[4-carboxy-2-(3-carboxy-2-acetamidopropanamido)butanamido]-3-methylbutanamido}-4,5-dioxopentanoic acid

Traditional Name

3-{2-[4-carboxy-2-(3-carboxy-2-acetamidopropanamido)butanamido]-3-methylbutanamido}-4,5-dioxopentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(NC(=O)C(CCC(O)=O)NC(=O)C(CC(O)=O)NC(C)=O)C(=O)NC(CC(O)=O)C(=O)C=O

InChI Identifier

InChI=1S/C21H30N4O12/c1-9(2)18(21(37)24-12(6-16(31)32)14(28)8-26)25-19(35)11(4-5-15(29)30)23-20(36)13(7-17(33)34)22-10(3)27/h8-9,11-13,18H,4-7H2,1-3H3,(H,22,27)(H,23,36)(H,24,37)(H,25,35)(H,29,30)(H,31,32)(H,33,34)

InChI Key

LUOWSNAZOQEWCS-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
Glutamic acid or derivatives
Aspartic acid or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Tricarboxylic acid or derivatives
Gamma-keto acid
Fatty acyl
N-acyl-amine
Keto acid
Fatty amide
Acetamide
Alpha-ketoaldehyde
Secondary carboxylic acid amide
Ketone
Carboxamide group
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.39 g/L	ALOGPS
logP	-0.87	ALOGPS
logP	-2.7	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	262.44 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	118.1 m³·mol⁻¹	ChemAxon
Polarizability	49.28 Å³	ChemAxon
Number of Rings	0	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

HMDB0247925

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

156963229

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetyl-Asp-Glu-Val-Asp-CHO (CFc000227460)

MOL for CFc000227460 (N-Acetyl-Asp-Glu-Val-Asp-CHO)

3D MOL for CFc000227460 (N-Acetyl-Asp-Glu-Val-Asp-CHO)

3D SDF for CFc000227460 (N-Acetyl-Asp-Glu-Val-Asp-CHO)

3D-SDF for CFc000227460 (N-Acetyl-Asp-Glu-Val-Asp-CHO)

PDB for CFc000227460 (N-Acetyl-Asp-Glu-Val-Asp-CHO)

3D PDB for CFc000227460 (N-Acetyl-Asp-Glu-Val-Asp-CHO)

SMILES for CFc000227460 (N-Acetyl-Asp-Glu-Val-Asp-CHO)

INCHI for CFc000227460 (N-Acetyl-Asp-Glu-Val-Asp-CHO)

Structure for CFc000227460 (N-Acetyl-Asp-Glu-Val-Asp-CHO)

3D Structure for CFc000227460 (N-Acetyl-Asp-Glu-Val-Asp-CHO)