L-Alanyl-L-Glutamine Details
: IUPAC Name
:Chemical Class
:CAS Registry Number
39537-23-0
:Description
:Fragrance Type
Weak savoury aroma
Physical and Chemical properties
| PUBCHEM ID | 123935 |
| Molecular Weight (mg/mol) | 217.229 |
| Molecular Formula | C8H15N3O4 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 9 |
| IUPAC Name | |
| Canonical SMILES | C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O |
| PUBCHEM IUPAC INCHIKEY | HJCMDXDYPOUFDY-WHFBIAKZSA-N |
| Solubility Level | 5 |
| Vapour Pressure | -7.86 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 17.07 |
| BBB Level | 4 |
| Absorption Level | 2 |
| EXT PPB#Prediction | 0 |
| AlogP98 | -2.064 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Single-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 3.71206 |
| Ocular Irritancy | Moderate |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | None |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 39537-23-0 | CASP8 | Homo sapiens | alanylglutamine inhibits the reaction [tcdA protein, Clostridium difficile results in increased activity of CASP8 protein] | decreases^reaction|increases^activity | 16368960 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 39537-23-0 | L-Alanyl-L-Glutamine |
Compound Image
2D Structure
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