Ethyl [(3S)-3-[(tert-butoxycarbonyl)amino]-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetate

Base Information

Chemical Name:Ethyl [(3S)-3-[(tert-butoxycarbonyl)amino]-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetate
CAS No.:209683-27-2
Molecular Formula:C₁₈H₂₄N₂O₅S
Molecular Weight:380.465
Hs Code.:
DSSTox Substance ID:DTXSID90461085
Wikidata:Q82285333
Mol file:209683-27-2.mol

Synonyms:209683-27-2;Ethyl [(3S)-3-[(tert-butoxycarbonyl)amino]-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetate;ethyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate;3(S)-BOC-AMINO-2,3-DIHYDRO-4-OXO-1,5-BENZOTHIAZEPINE-5(2H)-ACETIC ACID ETHYL ESTER;DTXSID90461085;ethyl (S)-2-(3-((tert-butoxycarbonyl)amino)-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetate;ethyl 2-[(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]acetate

Suppliers and Price of Ethyl [(3S)-3-[(tert-butoxycarbonyl)amino]-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetate

Supply Marketing:

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

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

American Custom Chemicals Corporation
3(S)-BOC-AMINO-2,3-DIHYDRO-4-OXO-1,5-BENZOTHIAZEPINE-5(2H)-ACETIC ACID ETHYL ESTER 95.00%
5MG
$ 500.15

Total 3 raw suppliers

Chemical Property of Ethyl [(3S)-3-[(tert-butoxycarbonyl)amino]-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetate

Chemical Property:

PSA：110.24000
LogP:3.03760
XLogP3:2.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:7
Exact Mass:380.14059304
Heavy Atom Count:26
Complexity:534

Purity/Quality:

97% ^*data from raw suppliers

3(S)-BOC-AMINO-2,3-DIHYDRO-4-OXO-1,5-BENZOTHIAZEPINE-5(2H)-ACETIC ACID ETHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCOC(=O)CN1C2=CC=CC=C2SCC(C1=O)NC(=O)OC(C)(C)C
Isomeric SMILES:CCOC(=O)CN1C2=CC=CC=C2SC[C@H](C1=O)NC(=O)OC(C)(C)C

Technology Process of Ethyl [(3S)-3-[(tert-butoxycarbonyl)amino]-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetate

There total 5 articles about Ethyl [(3S)-3-[(tert-butoxycarbonyl)amino]-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetate 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: 75.0%

: 105-36-2
ethyl bromoacetate

: 440634-11-7
(S)-3-(tert-butyloxycarbonylamino)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

: 209683-27-2
(S)-3-(tert-butyloxycarbonylamino)-5-(carboethoxymethyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

Guidance literature:: With potassium hydroxide; tetra-(n-butyl)ammonium iodide; In tetrahydrofuran; at 0 - 20 ℃;
DOI:10.1080/00304940209458076

Reference yield:

: 1493-27-2,127723-77-7
ortho-nitrofluorobenzene

: 209683-27-2
(S)-3-(tert-butyloxycarbonylamino)-5-(carboethoxymethyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

Guidance literature:: Multi-step reaction with 4 steps

1: 98 percent / sodium hydrogen carbonate / ethanol; H₂O / 6 h / Heating

2: 100 percent / zinc; ammonium chloride / methanol / 4 h / 20 - 75 °C

3: 75 percent / benzotriazolyloxy-tris(dimethylamino)phosphonium PF₆-; sodium hydrogen carbonate / dimethylformamide / 20 °C

4: 75 percent / potassium hydroxide; tetrabutylammonium iodide / tetrahydrofuran / 0 - 20 °C

With potassium hydroxide; ammonium chloride; tetra-(n-butyl)ammonium iodide; sodium hydrogencarbonate; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; zinc; In tetrahydrofuran; methanol; ethanol; water; N,N-dimethyl-formamide;
DOI:10.1080/00304940209458076

Reference yield:

: (S)-N-(tert-butyloxycarbonyl)cysteine

: 209683-27-2
(S)-3-(tert-butyloxycarbonylamino)-5-(carboethoxymethyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

Guidance literature:: Multi-step reaction with 4 steps

1: 98 percent / sodium hydrogen carbonate / ethanol; H₂O / 6 h / Heating

2: 100 percent / zinc; ammonium chloride / methanol / 4 h / 20 - 75 °C

3: 75 percent / benzotriazolyloxy-tris(dimethylamino)phosphonium PF₆-; sodium hydrogen carbonate / dimethylformamide / 20 °C

4: 75 percent / potassium hydroxide; tetrabutylammonium iodide / tetrahydrofuran / 0 - 20 °C

With potassium hydroxide; ammonium chloride; tetra-(n-butyl)ammonium iodide; sodium hydrogencarbonate; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; zinc; In tetrahydrofuran; methanol; ethanol; water; N,N-dimethyl-formamide;
DOI:10.1080/00304940209458076