ChemFOnt: Showing chemical card for Asparaginylaspartic acid (CFc000009996)

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

CFc000009996

Molecule Identification

Common Name

Asparaginylaspartic acid

Definition

Asparaginylaspartic acid is a dipeptide composed of asparagine 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-Asn-L-asp	ChEBI
N-D	ChEBI
ND	ChEBI
Asparaginylaspartate	Generator
L-Asparaginyl-L-aspartate	HMDB
Asn-asp	HMDB
Asparagine aspartate dipeptide	HMDB
Asparagine aspartic acid dipeptide	HMDB
Asparagine-aspartate dipeptide	HMDB
Asparagine-aspartic acid dipeptide	HMDB
Asparaginyl-aspartate	HMDB
Asparaginyl-aspartic acid	HMDB
L-Asparaginyl-L-aspartic acid	HMDB
N-Asparaginylaspartate	HMDB
N-Asparaginylaspartic acid	HMDB
N-D Dipeptide	HMDB
N-L-Asparaginyl-L-aspartate	HMDB
N-L-Asparaginyl-L-aspartic acid	HMDB
ND Dipeptide	HMDB

Chemical Formula

C₈H₁₃N₃O₆

Average Molecular Weight

247.207

Monoisotopic Molecular Weight

247.080435151

IUPAC Name

(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]butanedioic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]butanedioic acid

CAS Registry Number

61365-15-9

SMILES

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

InChI Identifier

InChI=1S/C8H13N3O6/c9-3(1-5(10)12)7(15)11-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H2,10,12)(H,11,15)(H,13,14)(H,16,17)/t3-,4-/m0/s1

InChI Key

HZYFHQOWCFUSOV-IMJSIDKUSA-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
Asparagine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Acyl-homoserine
Acyl-l-homoserine
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Fatty acid
Fatty acyl
Primary carboxylic acid amide
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Amino acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73419 )

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0028727)

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	6.99 g/L	ALOGPS
logP	-3.6	ALOGPS
logP	-5.5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	7.35	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.81 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	51.69 m³·mol⁻¹	ChemAxon
Polarizability	21.79 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

HMDB0028727

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111784

KNApSAcK ID

Not Available

Chemspider ID

28639305

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25145403

PDB ID

Not Available

ChEBI ID

73419

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Asparaginylaspartic acid (CFc000009996)

MOL for CFc000009996 (Asparaginylaspartic acid)

3D MOL for CFc000009996 (Asparaginylaspartic acid)

3D SDF for CFc000009996 (Asparaginylaspartic acid)

3D-SDF for CFc000009996 (Asparaginylaspartic acid)

PDB for CFc000009996 (Asparaginylaspartic acid)

3D PDB for CFc000009996 (Asparaginylaspartic acid)

SMILES for CFc000009996 (Asparaginylaspartic acid)

INCHI for CFc000009996 (Asparaginylaspartic acid)

Structure for CFc000009996 (Asparaginylaspartic acid)

3D Structure for CFc000009996 (Asparaginylaspartic acid)