(S)-3-methylpiperazine-2,5-dione

Details

• Internal ID: 3b83383d-993d-4ecf-922b-2c812c49ab2c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S)-3-methylpiperazine-2,5-dione
• SMILES (Canonical): CC1C(=O)NCC(=O)N1
• SMILES (Isomeric): C[C@H]1C(=O)NCC(=O)N1
• InChI: InChI=1S/C5H8N2O2/c1-3-5(9)6-2-4(8)7-3/h3H,2H2,1H3,(H,6,9)(H,7,8)/t3-/m0/s1
• InChI Key: ICCHEGCKVBMSTF-VKHMYHEASA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₈N₂O₂
• Molecular Weight: 128.13 g/mol
• Exact Mass: 128.058577502 g/mol
• Topological Polar Surface Area (TPSA): 58.20 Ų
• XlogP: -0.90

Synonyms

• 4526-77-6
• (S)-3-methylpiperazine-2,5-dione
• Cyclo(L-Ala-L-Gly)
• (3S)-3-methylpiperazine-2,5-dione
• MFCD00237603
• Cyclo(Alanylglycine)
• 2,5-Piperazinedione, 3-methyl-, (3S)-
• orb1708003
• SCHEMBL2872608
• CHEMBL2229111
• DTXSID90875603
• CS-M0318
• AKOS006274981
• FC49420
• CS-13042
• HY-75564
• SY385211
• DB-248047
• T13629
• F493179
• Cyclo(L-alanylglycyl); (S)-3-methylpiperazine-2,5-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.42%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.95%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.84%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.10%	91.11%
CHEMBL255	P29275	Adenosine A2b receptor	82.79%	98.59%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.63%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.10%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 7408474
• LOTUS: LTS0080750
• wikiData: Q105110899