ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[([(1S)-2-(benzylsulfanyl)-1-[(phenylsulfanyl)methyl]ethyl]amino)carbonyl]amino]propanoate -Drug Synthesis Database

【结构式】

【分子编号】38487

【品名】ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[([(1S)-2-(benzylsulfanyl)-1-[(phenylsulfanyl)methyl]ethyl]amino)carbonyl]amino]propanoate

【CA登记号】

【分子式】C₂₉H₃₂N₂O₅S₂

【分子量】552.71556

【元素组成】C 63.02% H 5.84% N 5.07% O 14.47% S 11.6%

与该中间体有关的原料药合成路线共 1 条

合成路线1

该中间体在本合成路线中的序号：(IV)

Amine (I) was treated with phosgene to produce isocyanate (II), which was coupled with ethyl 3-amino-3-(3,4-methylenedioxyphenyl)propionate (III), yielding urea (IV). Basic hydrolysis of the ethyl ester of (IV) then gave the title carboxylic acid.

参考文献中间体

合成目标

【1】 Raju, B.G.; Scott, I.L.; Biediger, R.J.; Market, R.V.; Grabbe, V.O.; Kassir, J.M.; Kogan, T.P.; Lin, S. (Texas Biotechnology Corp.); N,N-Disubstd. amides that inhibit the binding of integrins to their receptors. US 6096773; WO 9952493; WO 9952898 .

中间体序号	中间体编号	品名	分子式	供应商	用于合成
(I)	38485	(1S)-2-(benzylsulfanyl)-1-[(phenylsulfanyl)methyl]ethylamine; (2S)-1-(benzylsulfanyl)-3-(phenylsulfanyl)-2-propanamine	C₁₆H₁₉NS₂	详情	详情
(II)	38486	1-[[(2S)-3-(benzylsulfanyl)-2-isocyanatopropyl]sulfanyl]benzene; (1S)-2-(benzylsulfanyl)-1-[(phenylsulfanyl)methyl]ethyl isocyanate	C₁₇H₁₇NOS₂	详情	详情
(III)	38472	ethyl (3S)-3-amino-3-(1,3-benzodioxol-5-yl)propanoate	C₁₂H₁₅NO₄	详情	详情
(IV)	38487	ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[([(1S)-2-(benzylsulfanyl)-1-[(phenylsulfanyl)methyl]ethyl]amino)carbonyl]amino]propanoate	C₂₉H₃₂N₂O₅S₂	详情	详情

Extended Information