ChemFOnt: Showing chemical card for Asparaginylalanine (CFc000009993)

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

CFc000009993

Molecule Identification

Common Name

Asparaginylalanine

Definition

Asparaginylalanine is a dipeptide composed of asparagine and alanine. 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
(2S)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}propanoate	HMDB
Asn-ala	HMDB
Asparagine alanine dipeptide	HMDB
Asparagine-alanine dipeptide	HMDB
Asparaginyl-alanine	HMDB
L-Asn-L-ala	HMDB
L-Asparaginyl-L-alanine	HMDB
N-a Dipeptide	HMDB
N-Asparaginylalanine	HMDB
N-L-Asparaginyl-L-alanine	HMDB
NA dipeptide	HMDB

Chemical Formula

C₇H₁₃N₃O₄

Average Molecular Weight

203.198

Monoisotopic Molecular Weight

203.090605911

IUPAC Name

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

Traditional Name

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

CAS Registry Number

20917-57-1

SMILES

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

InChI Identifier

InChI=1S/C7H13N3O4/c1-3(7(13)14)10-6(12)4(8)2-5(9)11/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1

InChI Key

SJUXYGVRSGTPMC-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
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
Alanine or derivatives
Alpha-amino acid or derivatives
N-acyl-amine
Fatty acyl
Fatty amide
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Primary carboxylic acid amide
Amino acid or derivatives
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0028724)

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	13.4 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-4.8	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	7.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	45.65 m³·mol⁻¹	ChemAxon
Polarizability	19.13 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

HMDB0028724

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111781

KNApSAcK ID

Not Available

Chemspider ID

8118067

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9942455

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Asparaginylalanine (CFc000009993)

MOL for CFc000009993 (Asparaginylalanine)

3D MOL for CFc000009993 (Asparaginylalanine)

3D SDF for CFc000009993 (Asparaginylalanine)

3D-SDF for CFc000009993 (Asparaginylalanine)

PDB for CFc000009993 (Asparaginylalanine)

3D PDB for CFc000009993 (Asparaginylalanine)

SMILES for CFc000009993 (Asparaginylalanine)

INCHI for CFc000009993 (Asparaginylalanine)

Structure for CFc000009993 (Asparaginylalanine)

3D Structure for CFc000009993 (Asparaginylalanine)