(3r,6r)-3-Benzyl-6-isopropyl-4-methylmorpholine-2,5-dione

Details

• Internal ID: 5a04adeb-9659-4c8d-92a0-a0c5963b0067
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters
• IUPAC Name: (3R,6R)-3-benzyl-4-methyl-6-propan-2-ylmorpholine-2,5-dione
• SMILES (Canonical): CC(C)C1C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C
• SMILES (Isomeric): CC(C)[C@@H]1C(=O)N([C@@H](C(=O)O1)CC2=CC=CC=C2)C
• InChI: InChI=1S/C15H19NO3/c1-10(2)13-14(17)16(3)12(15(18)19-13)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3/t12-,13-/m1/s1
• InChI Key: YOKBTBNVNCFOBF-CHWSQXEVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉NO₃
• Molecular Weight: 261.32 g/mol
• Exact Mass: 261.13649347 g/mol
• Topological Polar Surface Area (TPSA): 46.60 Ų
• XlogP: 2.80

Synonyms

• DTXSID101318619
• 172721-98-1
• HY-121407

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
CHEMBL2581	P07339	Cathepsin D	98.90%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.46%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.82%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.92%	85.14%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.15%	85.94%
CHEMBL1978	P11511	Cytochrome P450 19A1	84.06%	91.76%
CHEMBL221	P23219	Cyclooxygenase-1	83.47%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.55%	97.25%

Plants that contains it

• Micromeles japonica

Cross-Links

• PubChem: 10084008
• LOTUS: LTS0128049
• wikiData: Q105351363