(S)-ethyl 2-amino-4-fluoro-4-methylpentanoate sulfate

Base Information

• Chemical Name: (S)-ethyl 2-amino-4-fluoro-4-methylpentanoate sulfate
• CAS No.: 848949-85-9
• Molecular Formula: C₈H₁₆FNO₂*H₂O₄S
• Molecular Weight: 275.298
• European Community (EC) Number: 639-777-1
• Mol file: 848949-85-9.mol

Synonyms:848949-85-9;(S)-ethyl 2-amino-4-fluoro-4-methylpentanoate sulfate;L-Leucine, 4-fluoro-, ethyl ester, sulfate (1:1);ethyl (2S)-2-amino-4-fluoro-4-methylpentanoate;sulfuric acid;(S)-ethyl2-amino-4-fluoro-4-methylpentanoatesulfate;CS-M1421;MFCD22124676;AKOS028109694;CS-13905;HY-77026;PD196068

Chemical Property of (S)-ethyl 2-amino-4-fluoro-4-methylpentanoate sulfate

Chemical Property:

• Melting Point: 105-106 °C
• PSA: 135.30000
• LogP: 2.14330
• Storage Temp.: Sealed in dry,Room Temperature
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 275.08388663
• Heavy Atom Count: 17
• Complexity: 240

Purity/Quality:

97% ^*data from raw suppliers

(S)-Ethyl2-amino-4-fluoro-4-methylpentanoatesulfate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(CC(C)(C)F)N.OS(=O)(=O)O
• Isomeric SMILES: CCOC(=O)[C@H](CC(C)(C)F)N.OS(=O)(=O)O

Technology Process of (S)-ethyl 2-amino-4-fluoro-4-methylpentanoate sulfate

There total 9 articles about (S)-ethyl 2-amino-4-fluoro-4-methylpentanoate sulfate 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: 80.0%

(S)-4-Fluoro-4-methyl-2-pent-4-enoylamino-pentanoic acid ethyl ester (848949-92-8) → ethyl (2S)-2-amino-4-fluoro-4-methylpentanoate sulfate salt (848949-85-9)

Guidance literature:

(S)-4-Fluoro-4-methyl-2-pent-4-enoylamino-pentanoic acid ethyl ester; With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; trifluoroacetic acid; In water; acetonitrile; at 20 ℃; for 12h;

With sulfuric acid; In water; acetonitrile; for 0.0833333h;

DOI:10.1021/jo047918j

Reference yield:

ethyl (2S)-2-amino-4-fluoro-4-methylpentanoate (156047-39-1,885498-60-2) → ethyl (2S)-2-amino-4-fluoro-4-methylpentanoate sulfate salt (848949-85-9)

Guidance literature:

With sulfuric acid; In tert-butyl methyl ether; at 20 ℃; for 3h;

Reference yield:

2-but-3-enyl-4-(2-fluoro-2-methyl-propyl)-4H-oxazol-5-one (848949-90-6) → ethyl (2S)-2-amino-4-fluoro-4-methylpentanoate sulfate salt (848949-85-9)

Guidance literature:

Multi-step reaction with 2 steps

1.1: Novozyme-435; Et₃N / various solvent(s) / 4 h / 20 °C / Enzymatic reaction

2.1: N,N'-dibromodimethylhydantoin; TFA / acetonitrile; H₂O / 12 h / 20 °C

2.2: 80 percent / H₂SO₄ / H₂O; various solvent(s); acetonitrile / 0.08 h

With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; novozyme-435; triethylamine; trifluoroacetic acid; In water; acetonitrile;

DOI:10.1021/jo047918j

upstream raw materials:

(S)-4-Fluoro-4-methyl-2-pent-4-enoylamino-pentanoic acid ethyl ester

2-but-3-enyl-4-(2-fluoro-2-methyl-propyl)-4H-oxazol-5-one

4-fluoro-4-methyl-2-pent-4-enoylamino-pentanoic acid

ethyl-2-(diphenylmethyleneamino)-4-fluoro-4-methylpentanoate

Downstream raw materials:

(S)-4-fluoro-4-methyl-2-(((S)-2,2,2-trifluoro-1-(4’-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)ethyl)amino)pentanoic acid

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