ChemFOnt: Showing chemical card for Alanylglutamic acid (CFc000009955)

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

CFc000009955

Molecule Identification

Common Name

Alanylglutamic acid

Definition

Alanylglutamic acid is a dipeptide composed of alanine and glutamic 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
AE	ChEBI
Ala-glu	ChEBI
Ala-glu-OH	ChEBI
AlaGlu	ChEBI
Alanine glutamate	ChEBI
Alanylglutamate	ChEBI
H-Ala-glu-OH	ChEBI
L-Ala-L-glu	ChEBI
L-Alanyl-L-glutaminsaeure	ChEBI
Alanine glutamic acid	Generator
L-Alanyl-L-glutamate	HMDB
a-e Dipeptide	HMDB
AE dipeptide	HMDB
Alanine glutamate dipeptide	HMDB
Alanine glutamic acid dipeptide	HMDB
Alanine-glutamate dipeptide	HMDB
Alanine-glutamic acid dipeptide	HMDB
Alanyl-glutamate	HMDB
Alanyl-glutamic acid	HMDB
L-Alanyl-L-glutamic acid	HMDB
N-Alanylglutamate	HMDB
N-Alanylglutamic acid	HMDB
N-L-Alanyl-L-glutamate	HMDB
N-L-Alanyl-L-glutamic acid	HMDB
Alanylglutamic acid	Generator

Chemical Formula

C₈H₁₄N₂O₅

Average Molecular Weight

218.209

Monoisotopic Molecular Weight

218.090271559

IUPAC Name

(2S)-2-[(2S)-2-aminopropanamido]pentanedioic acid

Traditional Name

Ala-Glu

CAS Registry Number

13187-90-1

SMILES

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

InChI Identifier

InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1

InChI Key

VYZAGTDAHUIRQA-WHFBIAKZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Glutamic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Fatty acid
Dicarboxylic acid or derivatives
Amino acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:61565 )

Functional Ontology

Not Available

Feces (PMID: 27275383)

Source

Endogenous

Endogenous (HMDB: HMDB0028686)

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	15.5 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-4	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	48.59 m³·mol⁻¹	ChemAxon
Polarizability	20.44 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

HMDB0028686

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111746

KNApSAcK ID

Not Available

Chemspider ID

114174

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128841

PDB ID

Not Available

ChEBI ID

61565

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Alanylglutamic acid (CFc000009955)

MOL for CFc000009955 (Alanylglutamic acid)

3D MOL for CFc000009955 (Alanylglutamic acid)

3D SDF for CFc000009955 (Alanylglutamic acid)

3D-SDF for CFc000009955 (Alanylglutamic acid)

PDB for CFc000009955 (Alanylglutamic acid)

3D PDB for CFc000009955 (Alanylglutamic acid)

SMILES for CFc000009955 (Alanylglutamic acid)

INCHI for CFc000009955 (Alanylglutamic acid)

Structure for CFc000009955 (Alanylglutamic acid)

3D Structure for CFc000009955 (Alanylglutamic acid)