ChemFOnt: Showing chemical card for N6-beta-Aspartyllysine (CFc000002343)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:47:12 UTC

Chemfont ID

CFc000002343

Molecule Identification

Common Name

N6-beta-Aspartyllysine

Definition

N6-beta-Aspartyllysine is an unusual urinary dipeptide. This compound was observed in children in various disease states, but without any correlation with a particular symptom (PMID 618685 ). It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Asp-lys	HMDB
Aspartyllysine	HMDB
beta-Aspartyl-epsilon-lysine	HMDB
e-(b-Aspartyl)lysine	HMDB
e-(b-L-Aspartyl)-L-lysine	HMDB
epsilon-(b-Aspartyl)lysine	HMDB
epsilon-(b-L-Aspartyl)-L-lysine	HMDB
N-epsilon-(beta-Aspartyl)lysine	HMDB
N6-L-beta-Aspartyl-L-lysine	HMDB
Ne-(b-aspartyl)-L-lysine	HMDB
N6-b-Aspartyllysine	Generator
N6-Β-aspartyllysine	Generator

Chemical Formula

C₁₀H₁₉N₃O₅

Average Molecular Weight

261.275

Monoisotopic Molecular Weight

261.132470733

IUPAC Name

(2S)-6-amino-2-[(3S)-3-amino-3-carboxypropanamido]hexanoic acid

Traditional Name

(2S)-6-amino-2-[(3S)-3-amino-3-carboxypropanamido]hexanoic acid

CAS Registry Number

5853-83-8

SMILES

NCCCC[C@H](NC(=O)C[C@H](N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H19N3O5/c11-4-2-1-3-7(10(17)18)13-8(14)5-6(12)9(15)16/h6-7H,1-5,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6-,7-/m0/s1

InChI Key

QGNYWQOMJSTUQZ-BQBZGAKWSA-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
Asparagine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
N-acyl-amine
Dicarboxylic acid or derivatives
Fatty amide
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Amine
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0004985)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.12 g/L	ALOGPS
logP	-4.1	ALOGPS
logP	-6.4	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.88	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	61.14 m³·mol⁻¹	ChemAxon
Polarizability	26.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023570

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

165361

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N6-beta-Aspartyllysine (CFc000002343)

MOL for CFc000002343 (N6-beta-Aspartyllysine)

3D MOL for CFc000002343 (N6-beta-Aspartyllysine)

3D SDF for CFc000002343 (N6-beta-Aspartyllysine)

3D-SDF for CFc000002343 (N6-beta-Aspartyllysine)

PDB for CFc000002343 (N6-beta-Aspartyllysine)

3D PDB for CFc000002343 (N6-beta-Aspartyllysine)

SMILES for CFc000002343 (N6-beta-Aspartyllysine)

INCHI for CFc000002343 (N6-beta-Aspartyllysine)

Structure for CFc000002343 (N6-beta-Aspartyllysine)

3D Structure for CFc000002343 (N6-beta-Aspartyllysine)