3-[2-Cyano-2-(2-diphenylacetylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-benzoic acid methyl ester

Base Information

Chemical Name:3-[2-Cyano-2-(2-diphenylacetylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-benzoic acid methyl ester
CAS No.:225121-05-1
Molecular Formula:C₃₆H₃₅N₃O₅
Molecular Weight:589.691
Hs Code.:
DSSTox Substance ID:DTXSID301104464
Pharos Ligand ID:RFAXYJGCYD38
ChEMBL ID:CHEMBL342463

Synonyms:CHEMBL342463;SCHEMBL14284023;DTXSID301104464;BDBM50107631;225121-05-1;3-[2-Cyano-2-(2-diphenylacetylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-benzoic acid methyl ester;Methyl 3-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-1-oxopropyl]amino]ethoxy]methyl]benzoate

Suppliers and Price of 3-[2-Cyano-2-(2-diphenylacetylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-benzoic acid methyl ester

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of 3-[2-Cyano-2-(2-diphenylacetylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-benzoic acid methyl ester

Chemical Property:

XLogP3:5.6
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:14
Exact Mass:589.25767123
Heavy Atom Count:44
Complexity:948

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC1=CC(=CC=C1)CC(C(=O)NC(COCC2=CC(=CC=C2)C(=O)OC)C#N)NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4
Isomeric SMILES:CC1=CC(=CC=C1)C[C@@H](C(=O)N[C@@H](COCC2=CC(=CC=C2)C(=O)OC)C#N)NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4

Technology Process of 3-[2-Cyano-2-(2-diphenylacetylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-benzoic acid methyl ester

There total 12 articles about 3-[2-Cyano-2-(2-diphenylacetylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-benzoic acid methyl ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

: 225122-53-2
N-[3-methyl-N-(2,2-diphenylacetyl)-L-phenylalanyl]-O-[[3-(methoxycarbonyl)phenyl]methyl]-L-serinamide

: 225121-05-1
N-[2-[(3-(methoxy-carbonyl)-phenyl)-methoxy]-1(S)-cyanoethyl]-3-methyl-Nα-(2,2-diphenylacetyl)-L-phenyl-alaninamide

Guidance literature:: With pyridine; oxalyl dichloride; In DMF (N,N-dimethyl-formamide); at 0 ℃; for 1.5h;

Reference yield:

: 1871-76-7
diphenylacetic acid chloride

: 3-[(R)-2-((S)-2-Amino-3-m-tolyl-propionylamino)-2-cyano-ethoxymethyl]-benzoic acid methyl ester

: 225121-05-1
N-[2-[(3-(methoxy-carbonyl)-phenyl)-methoxy]-1(S)-cyanoethyl]-3-methyl-Nα-(2,2-diphenylacetyl)-L-phenyl-alaninamide

Guidance literature:: With 4-methyl-morpholine; In dichloromethane; at 20 ℃; for 2h;
DOI:10.1021/jm010206q

Reference yield:

: 620-13-3
1-bromomethyl-3-methyl-benzene

: 225121-05-1
N-[2-[(3-(methoxy-carbonyl)-phenyl)-methoxy]-1(S)-cyanoethyl]-3-methyl-Nα-(2,2-diphenylacetyl)-L-phenyl-alaninamide

Guidance literature:: Multi-step reaction with 5 steps

1.1: NaH / dimethylformamide; hexane / 2 h / 20 °C

1.2: dimethylformamide; hexane / 2 h / 20 °C

2.1: aq. AcOH / 16 h / pH 5 / Heating

2.2: 3.55 g / Alcalase 2.4L; aq. NaHCO₃ / 2.5 h / 25 - 27 °C

3.1: N-methylmorpholine; HOAt; EDCI / CH₂Cl₂ / 20 °C

4.1: HCOOH / 6 h / 20 °C

5.1: N-methylmorpholine / CH₂Cl₂ / 2 h / 20 °C

With 4-methyl-morpholine; formic acid; 1-hydroxy-7-aza-benzotriazole; sodium hydride; acetic acid; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In hexane; dichloromethane; N,N-dimethyl-formamide;
DOI:10.1021/jm010206q