ChemFOnt: Showing chemical card for Asparaginylarginine (CFc000009994)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:18 UTC

Chemfont ID

CFc000009994

Molecule Identification

Common Name

Asparaginylarginine

Definition

Asparaginylarginine is a dipeptide composed of asparagine and arginine. 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
Asparagine-arginine dipeptide	ChEBI
L-Asn-L-arg	ChEBI
N-R	ChEBI
NR	ChEBI
(2S)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamidopentanoate	HMDB
Asn-arg	HMDB
Asparagine arginine dipeptide	HMDB
Asparaginyl-arginine	HMDB
L-Asparaginyl-L-arginine	HMDB
N-R Dipeptide	HMDB
N2-Asparaginylarginine	HMDB
N2-L-Asparaginyl-L-arginine	HMDB
NR Dipeptide	HMDB

Chemical Formula

C₁₀H₂₀N₆O₄

Average Molecular Weight

288.308

Monoisotopic Molecular Weight

288.154603148

IUPAC Name

(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-5-carbamimidamidopentanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-5-carbamimidamidopentanoic acid

CAS Registry Number

2478-01-5

SMILES

N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C10H20N6O4/c11-5(4-7(12)17)8(18)16-6(9(19)20)2-1-3-15-10(13)14/h5-6H,1-4,11H2,(H2,12,17)(H,16,18)(H,19,20)(H4,13,14,15)/t5-,6-/m0/s1

InChI Key

NPDLYUOYAGBHFB-WDSKDSINSA-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
Asparagine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Secondary carboxylic acid amide
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Guanidine
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic 1,3-dipolar compound
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Primary aliphatic amine
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Organic oxygen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0028725)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.5 g/L	ALOGPS
logP	-3.8	ALOGPS
logP	-5.1	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	12.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	197.41 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	79.08 m³·mol⁻¹	ChemAxon
Polarizability	28.56 Å³	ChemAxon
Number of Rings	0	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

HMDB0028725

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111782

KNApSAcK ID

Not Available

Chemspider ID

67030463

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14299174

PDB ID

Not Available

ChEBI ID

145751

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Asparaginylarginine (CFc000009994)

MOL for CFc000009994 (Asparaginylarginine)

3D MOL for CFc000009994 (Asparaginylarginine)

3D SDF for CFc000009994 (Asparaginylarginine)

3D-SDF for CFc000009994 (Asparaginylarginine)

PDB for CFc000009994 (Asparaginylarginine)

3D PDB for CFc000009994 (Asparaginylarginine)

SMILES for CFc000009994 (Asparaginylarginine)

INCHI for CFc000009994 (Asparaginylarginine)

Structure for CFc000009994 (Asparaginylarginine)

3D Structure for CFc000009994 (Asparaginylarginine)