ChemFOnt: Showing chemical card for L-beta-aspartyl-L-glutamic acid (CFc000006797)

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

CFc000006797

Molecule Identification

Common Name

L-beta-aspartyl-L-glutamic acid

Definition

L-beta-aspartyl-l-glutamic 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-glutamate	Generator
L-b-Aspartyl-L-glutamic acid	Generator
L-beta-Aspartyl-L-glutamate	Generator
L-Β-aspartyl-L-glutamate	Generator
L-Β-aspartyl-L-glutamic acid	Generator
2-[(3-Amino-3-carboxy-1-hydroxypropylidene)amino]pentanedioate	Generator, HMDB

Chemical Formula

C₉H₁₄N₂O₇

Average Molecular Weight

262.2167

Monoisotopic Molecular Weight

262.080100812

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C9H14N2O7/c10-4(8(15)16)3-6(12)11-5(9(17)18)1-2-7(13)14/h4-5H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)

InChI Key

DBMVITQDGVMXEY-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
Glutamic acid or derivatives
Asparagine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Primary aliphatic amine
Primary amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0011164)

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	8.98 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-4.5	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.59	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	8	ChemAxon
Refractivity	54.62 m³·mol⁻¹	ChemAxon
Polarizability	23.64 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

HMDB0011164

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027938

KNApSAcK ID

Not Available

Chemspider ID

35032070

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25207301

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-glutamic acid (CFc000006797)

MOL for CFc000006797 (L-beta-aspartyl-L-glutamic acid)

3D MOL for CFc000006797 (L-beta-aspartyl-L-glutamic acid)

3D SDF for CFc000006797 (L-beta-aspartyl-L-glutamic acid)

3D-SDF for CFc000006797 (L-beta-aspartyl-L-glutamic acid)

PDB for CFc000006797 (L-beta-aspartyl-L-glutamic acid)

3D PDB for CFc000006797 (L-beta-aspartyl-L-glutamic acid)

SMILES for CFc000006797 (L-beta-aspartyl-L-glutamic acid)

INCHI for CFc000006797 (L-beta-aspartyl-L-glutamic acid)

Structure for CFc000006797 (L-beta-aspartyl-L-glutamic acid)

3D Structure for CFc000006797 (L-beta-aspartyl-L-glutamic acid)