Methyl (2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate

Base Information

• Chemical Name: Methyl (2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
• CAS No.: 99109-07-6
• Molecular Formula: C17H19NO4S
• Molecular Weight: 333.408
• DSSTox Substance ID: DTXSID30436070
• Nikkaji Number: J1.627.545J
• Wikidata: Q82251267
• Mol file: 99109-07-6.mol

Synonyms:99109-07-6;Methyl (2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate;SCHEMBL8017377;DTXSID30436070;(|AS,|AS)-|A-[(2-Aminophenyl)thio]-|A-hydroxy-4-methoxybenzenepropanoic Acid Methyl Ester;(2S,3S)-3-(2-Aminophenylthio)-2-hydroxy-3-(4-methoxyphenyl)-propionic acid methyl ester;(2S,3S)-3-(2-Aminophenylthio)-2-hydroxy-3-(4-methoxyphenyl)propionic acid methyl ester

Chemical Property of Methyl (2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate

Chemical Property:

• PSA: 107.08000
• LogP: 3.22590
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 333.10347926
• Heavy Atom Count: 23
• Complexity: 374

Purity/Quality:

(αS,βS)-β-[(2-Aminophenyl)thio]-α-hydroxy-4-methoxybenzenepropanoicAcidMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C(C(C(=O)OC)O)SC2=CC=CC=C2N
• Isomeric SMILES: COC1=CC=C(C=C1)[C@@H]([C@H](C(=O)OC)O)SC2=CC=CC=C2N
• Uses: An impurity of Diltiazem (D460620).

Technology Process of Methyl (2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate

There total 19 articles about Methyl (2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate 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: 90.0%

→ (+)-(2S,3S)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-aminophenylthio)propanoic acid methyl ester (99109-07-6) + (2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one (42399-49-5)

Guidance literature:

Reference yield: 78.0%

→ (+)-(2S,3S)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-aminophenylthio)propanoic acid methyl ester (99109-07-6)

Guidance literature:

Reference yield: 77.0%

methyl trans-3-(4-methoxyphenyl)glycidate (96125-49-4) + 2-amino-benzenethiol (137-07-5) → (+/-)-(R*,R*)-β-[(2-aminophenyl)thio]-α-hydroxy-4-methoxybenzenepropanoic acid, methyl ester (30193-56-7,42399-57-5,84645-12-5,96994-57-9,96994-58-0,99109-07-6)

Guidance literature:

In toluene; at 60 ℃; for 48h;

upstream raw materials:

(2S,3S) methyl 2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenylthio)propionate

methyl (2R,3S)-3-(4-methoxyphenyl)glycidate

2-amino-benzenethiol

o-nitrothiophenol

Downstream raw materials:

(2S,3S)-threo-2-hydroxy-3-(2-aminophenylthio)-3-(4-methoxyphenyl)-propionic acid

(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

O-desacetyldiltiazem

diltiazem

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