ChemFOnt: Showing chemical card for Arginylaspartic acid (CFc000009974)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:16 UTC

Chemfont ID

CFc000009974

Molecule Identification

Common Name

Arginylaspartic acid

Definition

Arginylaspartic acid is a dipeptide composed of arginine and aspartic acid. 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
L-Arg-L-asp	ChEBI
RD	ChEBI
Arginylaspartate	Generator
Arg-asp	HMDB
Arginine aspartate dipeptide	HMDB
Arginine aspartic acid dipeptide	HMDB
Arginine-aspartate dipeptide	HMDB
Arginine-aspartic acid dipeptide	HMDB
Arginyl-aspartate	HMDB
Arginyl-aspartic acid	HMDB
L-Arginyl-L-aspartate	HMDB
L-Arginyl-L-aspartic acid	HMDB
N-Arginylaspartate	HMDB
N-Arginylaspartic acid	HMDB
N-L-Arginyl-L-aspartate	HMDB
N-L-Arginyl-L-aspartic acid	HMDB
R-D Dipeptide	HMDB
RD Dipeptide	HMDB
Arginylaspartic acid	ChEBI

Chemical Formula

C₁₀H₁₉N₅O₅

Average Molecular Weight

289.292

Monoisotopic Molecular Weight

289.138618732

IUPAC Name

(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]butanedioic acid

Traditional Name

(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]butanedioic acid

CAS Registry Number

15706-88-4

SMILES

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

InChI Identifier

InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1

InChI Key

SIFXMYAHXJGAFC-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
Aspartic acid 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
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid salt
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic salt
Amine
Primary amine
Organic zwitterion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73812 )

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0028705)

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	0.57 g/L	ALOGPS
logP	-3.7	ALOGPS
logP	-6.5	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	12.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	191.62 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	77.26 m³·mol⁻¹	ChemAxon
Polarizability	28.16 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

HMDB0028705

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111762

KNApSAcK ID

Not Available

Chemspider ID

5373191

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7009611

PDB ID

Not Available

ChEBI ID

73812

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Arginylaspartic acid (CFc000009974)

MOL for CFc000009974 (Arginylaspartic acid)

3D MOL for CFc000009974 (Arginylaspartic acid)

3D SDF for CFc000009974 (Arginylaspartic acid)

3D-SDF for CFc000009974 (Arginylaspartic acid)

PDB for CFc000009974 (Arginylaspartic acid)

3D PDB for CFc000009974 (Arginylaspartic acid)

SMILES for CFc000009974 (Arginylaspartic acid)

INCHI for CFc000009974 (Arginylaspartic acid)

Structure for CFc000009974 (Arginylaspartic acid)

3D Structure for CFc000009974 (Arginylaspartic acid)