methyl (2R,4S,5R)-5-[(2S)-2-methylheptyl]-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylate

Details

• Internal ID: 5632e695-6003-4e99-bb13-72aaff059ede
• 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: methyl (2R,4S,5R)-5-[(2S)-2-methylheptyl]-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylate
• SMILES (Canonical): CCCCCC(C)CC1COC(NC1C(=O)OC)C2=CC=CN2
• SMILES (Isomeric): CCCCC[C@H](C)C[C@H]1CO[C@@H](N[C@@H]1C(=O)OC)C2=CC=CN2
• InChI: InChI=1S/C18H30N2O3/c1-4-5-6-8-13(2)11-14-12-23-17(15-9-7-10-19-15)20-16(14)18(21)22-3/h7,9-10,13-14,16-17,19-20H,4-6,8,11-12H2,1-3H3/t13-,14-,16-,17+/m0/s1
• InChI Key: UNQFHHAPQIDJED-NXNVCVFFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀N₂O₃
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.22564282 g/mol
• Topological Polar Surface Area (TPSA): 63.40 Ų
• XlogP: 3.90

Synonyms

There are no found synonyms.

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	98.40%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.09%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.46%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.62%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.44%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.40%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.07%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	88.02%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.77%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.11%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.37%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.29%	92.88%
CHEMBL299	P17252	Protein kinase C alpha	84.65%	98.03%
CHEMBL221	P23219	Cyclooxygenase-1	84.13%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.98%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	83.53%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	83.41%	98.59%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.95%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.90%	97.21%

Plants that contains it

• Celastrus angulata

Cross-Links

• PubChem: 163185912
• LOTUS: LTS0130044
• wikiData: Q105276102