(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate

Base Information

• Chemical Name: (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
• CAS No.: 64838-55-7
• Molecular Formula: C11H17NO4S
• Molecular Weight: 259.326
• Hs Code.: 2933990090
• European Community (EC) Number: 265-250-7

Synonyms:64838-55-7;801293-45-8;(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;hydrate;(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate;(S)-1-((S)-3-(Acetylthio)-2-methylpropanoyl)pyrrolidine-2-carboxylic acid hydrate;(2S)-1-[(2S)-3-(Acetylsulfanyl)-2-methylpropanoyl]-pyrrolidine-2-carboxylic Acid Hydrate (Acetylcaptopril Hydrate);(2S)-1-[(2S)-3-(Acetylsulfanyl)-2-methylpropanoyl]-pyrrolidine-2-carboxylic Acid Hydrate;Captopril Imp. J (EP) as Hydrate;Acetylcaptopril Hydrate;MFCD07809564;AKOS024386626;1-[(2S)-3-(Acetylthio)-2-methylpropionyl]-L-proline, hydrate;90%;N-[3-(Acetylthio)-(2S)-methylpropionyl]-L-proline hydrate, AldrichCPR

Chemical Property of (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate

Chemical Property:

• Appearance/Colour: Solid.
• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 76-82 °C(lit.)
• Refractive Index: -160 ° (C=1, MeOH)
• Boiling Point: 464.8 °C at 760 mmHg
• PKA: 3.56±0.20(Predicted)
• Flash Point: 234.9 °C
• PSA: 99.98000
• Density: 1.291 g/cm³
• LogP: 0.91570
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 277.09839388
• Heavy Atom Count: 18
• Complexity: 331

Purity/Quality:

99% ^*data from raw suppliers

1-[(S)-3-(Acetylthio)isobutyryl]-L-prolineHydrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 24/25-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(CSC(=O)C)C(=O)N1CCCC1C(=O)O.O
• Isomeric SMILES: C[C@H](CSC(=O)C)C(=O)N1CCC[C@H]1C(=O)O.O
• Uses: (2S)-1-(3-Acetylthio-2-methyl-1-oxopropyl)-L-proline is used in the preparation of captopril derivatives, used as angiotensin converting enzymes.

Technology Process of (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate

There total 7 articles about (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate 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: 88.9%

(2S)-1-(3-acetylthio-2-methyl-propionyl)pyrrolidine-2-carboxylic acid dicyclohexylammonium salt → (2S)-1-[(2S)-3-acetylthio-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (64838-55-7)

Guidance literature:

With potassium hydrogensulfate; In water; ethyl acetate;

Reference yield: 59.8%

captopril (62571-86-2) + acetyl chloride (75-36-5) → (2S)-1-[(2S)-3-acetylthio-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (64838-55-7)

Guidance literature:

With triethylamine; In dichloromethane; at -5 - 20 ℃; for 4.5h; pH=8 - 9;

DOI:10.1007/s11164-012-0584-z

Reference yield:

L-proline (147-85-3,25191-13-3,37159-97-0,4305-67-3,4607-28-7) → (2S)-1-[(2S)-3-acetylthio-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (64838-55-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 67 percent / 2N KOH / acetone / 4 h / Ambient temperature

2: CH₂Cl₂ / Ambient temperature

With potassium hydroxide; In dichloromethane; acetone;

upstream raw materials:

N-methacryloyl-L-proline

tiolacetic acid

L-proline

captopril

Downstream raw materials:

1-((S)-3-acetylthio-2-methylpropanoyl)-L-prolyl-L-phenylalanine ethyl ester

1-[(2S)-3-(acetylthio)-2-methyl-1-oxopropyl]-L-prolyl-L-phenylalanine tert-butyl ester

captopril

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