ChemFOnt: Showing chemical card for Alanylasparagine (CFc000009951)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:15 UTC

Chemfont ID

CFc000009951

Molecule Identification

Common Name

Alanylasparagine

Definition

Alanylasparagine is a dipeptide composed of alanine and asparagine. 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
A-N	ChEBI
AN	ChEBI
L-Ala-L-asn	ChEBI
a-N Dipeptide	HMDB
AN dipeptide	HMDB
Ala-asn	HMDB
Alanine asparagine dipeptide	HMDB
Alanine-asparagine dipeptide	HMDB
Alanyl-asparagine	HMDB
L-Alanyl-L-asparagine	HMDB
N2-Alanylasparagine	HMDB
N2-L-Alanyl-L-asparagine	HMDB
NSC 186899	HMDB

Chemical Formula

C₇H₁₃N₃O₄

Average Molecular Weight

203.198

Monoisotopic Molecular Weight

203.090605911

IUPAC Name

(2S)-2-[(2S)-2-aminopropanamido]-3-carbamoylpropanoic acid

Traditional Name

(2S)-2-[(2S)-2-aminopropanamido]-3-carbamoylpropanoic acid

CAS Registry Number

31796-57-3

SMILES

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

InChI Identifier

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

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73330 )

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0028682)

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	14.3 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-4.8	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	8.39	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	18.69 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

HMDB0028682

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111742

KNApSAcK ID

Not Available

Chemspider ID

1266337

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1549440

PDB ID

Not Available

ChEBI ID

73330

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Alanylasparagine (CFc000009951)

MOL for CFc000009951 (Alanylasparagine)

3D MOL for CFc000009951 (Alanylasparagine)

3D SDF for CFc000009951 (Alanylasparagine)

3D-SDF for CFc000009951 (Alanylasparagine)

PDB for CFc000009951 (Alanylasparagine)

3D PDB for CFc000009951 (Alanylasparagine)

SMILES for CFc000009951 (Alanylasparagine)

INCHI for CFc000009951 (Alanylasparagine)

Structure for CFc000009951 (Alanylasparagine)

3D Structure for CFc000009951 (Alanylasparagine)