3-(Benzylthio)valine

Base Information

• Chemical Name: 3-(Benzylthio)valine
• CAS No.: 54536-38-8
• Molecular Formula: C12H17NO2S
• Molecular Weight: 239.338
• NSC Number: 144289,132638,49231
• ChEMBL ID: CHEMBL2010136
• Mol file: 54536-38-8.mol

Synonyms:3-(benzylthio)valine;S-Benzyl-DL-penicillamine;75323-55-6;NSC28059;NSC144289;CHEMBL2010136;SCHEMBL11799494;NSC49231;NSC-49231;NSC132638;NSC-132638;NSC-144289;5699-80-9;NCI60_002281

Chemical Property of 3-(Benzylthio)valine

Chemical Property:

• Vapor Pressure: 1.02E-06mmHg at 25°C
• Boiling Point: 388.1°Cat760mmHg
• Flash Point: 188.5°C
• PSA: 88.62000
• Density: 1.19g/cm³
• LogP: 2.81060
• Storage Temp.: Store at 0°C
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 239.09799996
• Heavy Atom Count: 16
• Complexity: 237

Purity/Quality:

99% ^*data from raw suppliers

(S)-2-Amino-3-(benzylthio)-3-methylbutanoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C(C(=O)O)N)SCC1=CC=CC=C1

Technology Process of 3-(Benzylthio)valine

There total 5 articles about 3-(Benzylthio)valine 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: 72.0%

N-Phenylacetyl-S-benzyl-D,L-penicillamine (80190-87-0) → S-benzyl-L-penicillamine (54536-38-8) + N-phenylacetyl-S-benzyl-D-penicillamine (86799-06-6)

Guidance literature:

With penicillin amidohydrolase; In water; at 40 ℃; for 23h; Yields of byproduct given; other immobilized enzymes, phosphate buffer, pH 6.85;

DOI:10.1135/cccc19812263

Reference yield:

→ S-benzyl-L-penicillamine (54536-38-8)

Guidance literature:

With amidase-substance from pig's kidney;

DOI:10.4039/Ent134703-5

Reference yield:

S-benzyl-D,L-penicillamine (159000-75-6) → S-benzyl-L-penicillamine (54536-38-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 61 percent / 1M-NaOH / H₂O / 2 h / 0 °C

2: 72 percent / penicillin amidohydrolase / H₂O / 23 h / 40 °C / phosphate buffer, pH 6.85

With sodium hydroxide; penicillin amidohydrolase; In water;

DOI:10.1135/cccc19812263

upstream raw materials:

S-benzyl-N-formyl-L-penicillamine

N-Phenylacetyl-S-benzyl-D,L-penicillamine

S-benzyl-D,L-penicillamine

(+/-)-S-benzyl-N-formylpenicillamine

Downstream raw materials:

L-penicillamine

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