ChemFOnt: Showing chemical card for N-Acetyl-leucyl-leucyl-norleucinal (CFc000227691)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:57 UTC

Chemfont ID

CFc000227691

Molecule Identification

Common Name

N-Acetyl-leucyl-leucyl-norleucinal

Definition

LLNL 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 significant number of articles have been published on LLNL.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₃₇N₃O₄

Average Molecular Weight

383.533

Monoisotopic Molecular Weight

383.278406683

IUPAC Name

2-acetamido-4-methyl-N-{3-methyl-1-[(1-oxohexan-2-yl)carbamoyl]butyl}pentanamide

Traditional Name

2-acetamido-4-methyl-N-{3-methyl-1-[(1-oxohexan-2-yl)carbamoyl]butyl}pentanamide

CAS Registry Number

Not Available

SMILES

CCCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O)C=O

InChI Identifier

InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)

InChI Key

FMYKJLXRRQTBOR-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
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Aldehyde
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	0.06 g/L	ALOGPS
logP	2.22	ALOGPS
logP	1.93	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.49	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.37 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	104.68 m³·mol⁻¹	ChemAxon
Polarizability	43.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0249562

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00028542

Chemspider ID

4179

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lawrence Livermore National Laboratory

METLIN ID

Not Available

PubChem Compound

4332

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetyl-leucyl-leucyl-norleucinal (CFc000227691)

MOL for CFc000227691 (N-Acetyl-leucyl-leucyl-norleucinal)

3D MOL for CFc000227691 (N-Acetyl-leucyl-leucyl-norleucinal)

3D SDF for CFc000227691 (N-Acetyl-leucyl-leucyl-norleucinal)

3D-SDF for CFc000227691 (N-Acetyl-leucyl-leucyl-norleucinal)

PDB for CFc000227691 (N-Acetyl-leucyl-leucyl-norleucinal)

3D PDB for CFc000227691 (N-Acetyl-leucyl-leucyl-norleucinal)

SMILES for CFc000227691 (N-Acetyl-leucyl-leucyl-norleucinal)

INCHI for CFc000227691 (N-Acetyl-leucyl-leucyl-norleucinal)

Structure for CFc000227691 (N-Acetyl-leucyl-leucyl-norleucinal)

3D Structure for CFc000227691 (N-Acetyl-leucyl-leucyl-norleucinal)