2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

Base Information

Chemical Name:2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CAS No.:250349-14-5
Molecular Formula:C₁₆H₂₀N₂O₅S
Molecular Weight:352.411
Hs Code.:
DSSTox Substance ID:DTXSID60373202
Wikidata:Q82161369
Mol file:250349-14-5.mol

Synonyms:250349-14-5;2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;(R)-3-BOC-AMINO-5-(CARBONYLMETHYL)-2,3-DIHYDRO-1,5-BENZOTHIAZEPIN-4(5H)-ONE;SCHEMBL5321344;DTXSID60373202;MFCD02684396;AKOS030241274;[(3R)-3-[(tert-Butoxycarbonyl)amino]-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid

Suppliers and Price of 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

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

Biosynth Carbosynth
(R)-3-Boc-amino-5-(carbonylmethyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
25 mg
$ 200.00

Biosynth Carbosynth
(R)-3-Boc-amino-5-(carbonylmethyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
10 mg
$ 125.00

Biosynth Carbosynth
(R)-3-Boc-amino-5-(carbonylmethyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
5 mg
$ 80.00

Biosynth Carbosynth
(R)-3-Boc-amino-5-(carbonylmethyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
2 mg
$ 50.00

Biosynth Carbosynth
(R)-3-Boc-amino-5-(carbonylmethyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
50 mg
$ 250.00

American Custom Chemicals Corporation
(R)-3-BOC-AMINO-5-(CARBONYLMETHYL)-2,3-DIHYDRO-1,5-BENZOTHIAZEPIN-4(5H)-ONE 95.00%
25MG
$ 200.55

AK Scientific
(R)-Boc-3-amino-5-carboxymethyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
1g
$ 2091.00

Total 5 raw suppliers

Chemical Property of 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

Chemical Property:

Boiling Point:622.4±55.0 °C(Predicted)
PKA:3.73±0.10(Predicted)
PSA：121.24000
Density:1.36±0.1 g/cm3(Predicted)
LogP:2.55910
XLogP3:1.9
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:5
Exact Mass:352.10929292
Heavy Atom Count:24
Complexity:505

Purity/Quality:

97% ^*data from raw suppliers

(R)-3-Boc-amino-5-(carbonylmethyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC(C)(C)OC(=O)NC1CSC2=CC=CC=C2N(C1=O)CC(=O)O
Isomeric SMILES:CC(C)(C)OC(=O)N[C@H]1CSC2=CC=CC=C2N(C1=O)CC(=O)O

Technology Process of 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

There total 8 articles about 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid 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: 97.0%

: 440634-17-3
(R)-3-(tert-butyloxycarbonylamino)-5-(carboethoxymethyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

: 250349-14-5
(R)-3-(tert-butyloxycarbonylamino)-5-(carboxymethyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

Guidance literature:: With sodium hydroxide; In ethanol; water; at 20 ℃; for 2h;
DOI:10.1080/00304940209458076

Reference yield:

: 94590-37-1
3(R)-[(benzyloxycarbonyl)amino]-5-(carbethoxymethyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

: 250349-14-5
(R)-3-(tert-butyloxycarbonylamino)-5-(carboxymethyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

Guidance literature:: Multi-step reaction with 2 steps

1: HBr; AcOH / 2 h / 20 °C

2: aq. NaOH / dioxane / pH 10

With sodium hydroxide; hydrogen bromide; acetic acid; In 1,4-dioxane; 1: Deprotection / 2: Acylation; Hydrolysis;
DOI:10.1021/jm9901529