ChemFOnt: Showing chemical card for L-beta-aspartyl-L-aspartic acid (CFc000006796)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:52:53 UTC

Chemfont ID

CFc000006796

Molecule Identification

Common Name

L-beta-aspartyl-L-aspartic acid

Definition

L-beta-aspartyl-l-aspartic acid is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha Amino Acids and Derivatives. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom. It is found in urine (PMID: 3782411 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
L-b-Aspartyl-L-aspartate	Generator
L-b-Aspartyl-L-aspartic acid	Generator
L-beta-Aspartyl-L-aspartate	Generator
L-Β-aspartyl-L-aspartate	Generator
L-Β-aspartyl-L-aspartic acid	Generator
2-[(3-Amino-3-carboxy-1-hydroxypropylidene)amino]butanedioate	HMDB

Chemical Formula

C₈H₁₂N₂O₇

Average Molecular Weight

248.1901

Monoisotopic Molecular Weight

248.064450748

IUPAC Name

2-(3-amino-3-carboxypropanamido)butanedioic acid

Traditional Name

2-(3-amino-3-carboxypropanamido)butanedioic acid

CAS Registry Number

None

SMILES

NC(CC(=O)NC(CC(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C8H12N2O7/c9-3(7(14)15)1-5(11)10-4(8(16)17)2-6(12)13/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)

InChI Key

KXAWLANLJYMEGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Aspartic acid or derivatives
Asparagine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Acyl-homoserine
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
N-acyl-amine
Fatty amide
Fatty acyl
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
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

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0011163)

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)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.87 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-4.8	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.56	ChemAxon
pKa (Strongest Basic)	8.43	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	167.02 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.87 m³·mol⁻¹	ChemAxon
Polarizability	21.41 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

HMDB0011163

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027937

KNApSAcK ID

Not Available

Chemspider ID

241211

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

274178

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for L-beta-aspartyl-L-aspartic acid (CFc000006796)

MOL for CFc000006796 (L-beta-aspartyl-L-aspartic acid)

3D MOL for CFc000006796 (L-beta-aspartyl-L-aspartic acid)

3D SDF for CFc000006796 (L-beta-aspartyl-L-aspartic acid)

3D-SDF for CFc000006796 (L-beta-aspartyl-L-aspartic acid)

PDB for CFc000006796 (L-beta-aspartyl-L-aspartic acid)

3D PDB for CFc000006796 (L-beta-aspartyl-L-aspartic acid)

SMILES for CFc000006796 (L-beta-aspartyl-L-aspartic acid)

INCHI for CFc000006796 (L-beta-aspartyl-L-aspartic acid)

Structure for CFc000006796 (L-beta-aspartyl-L-aspartic acid)

3D Structure for CFc000006796 (L-beta-aspartyl-L-aspartic acid)