[(1S)-2-benzamido-1-phenylethyl] acetate

Details

• Internal ID: 5bf4f774-c39b-4c6e-87b1-c095211a6a42
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: [(1S)-2-benzamido-1-phenylethyl] acetate
• SMILES (Canonical): CC(=O)OC(CNC(=O)C1=CC=CC=C1)C2=CC=CC=C2
• SMILES (Isomeric): CC(=O)O[C@H](CNC(=O)C1=CC=CC=C1)C2=CC=CC=C2
• InChI: InChI=1S/C17H17NO3/c1-13(19)21-16(14-8-4-2-5-9-14)12-18-17(20)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H,18,20)/t16-/m1/s1
• InChI Key: HFXGTOYPBVDNSI-MRXNPFEDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₇NO₃
• Molecular Weight: 283.32 g/mol
• Exact Mass: 283.12084340 g/mol
• Topological Polar Surface Area (TPSA): 55.40 Ų
• XlogP: 2.60

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	96.40%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	93.62%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.15%	96.09%
CHEMBL240	Q12809	HERG	89.33%	89.76%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	86.86%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.81%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.73%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.46%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.19%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.16%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.32%	100.00%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.10%	96.67%
CHEMBL2535	P11166	Glucose transporter	82.72%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	82.57%	90.20%
CHEMBL5028	O14672	ADAM10	82.10%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.05%	96.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.12%	89.33%

Plants that contains it

• Digitalis lanata
• Mandevilla pentlandiana
• Nerium oleander
• Oxytropis muricata

Cross-Links

• PubChem: 14572463
• LOTUS: LTS0077452
• wikiData: Q105291032