N-Methylvaline

Base Information

• Chemical Name: N-Methylvaline
• CAS No.: 2566-32-7
• Molecular Formula: C₆H₁₃NO₂
• Molecular Weight: 131.175
• Hs Code.: 2922499990
• NSC Number: 89800
• UNII: LNA7QS6JB7
• DSSTox Substance ID: DTXSID20902870
• Nikkaji Number: J325.087C
• Wikidata: Q27133228
• Mol file: 2566-32-7.mol

Synonyms:3-methyl-2-(methylamino)butanoic acid;MeVal;N-methylvaline

Chemical Property of N-Methylvaline

Chemical Property:

• Melting Point: 82-84oC
• Boiling Point: 206.9±23.0 °C(Predicted)
• PKA: 2.38±0.13(Predicted)
• PSA: 49.33000
• Density: 0.995
• LogP: 1.50790
• Storage Temp.: Store at RT.
• XLogP3: -1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 131.094628657
• Heavy Atom Count: 9
• Complexity: 101

Purity/Quality:

98%Min ^*data from raw suppliers

N-Methyl-DL-valine hydrochloride ^*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)NC
• Uses: N-Methyl-dl-valine, HCl

Technology Process of N-Methylvaline

There total 3 articles about N-Methylvaline 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:

ohmyungsamycin A (1494680-68-0) → DL-threonine (72-19-5,80-68-2,144-98-9,632-20-2,2676-21-3,7004-04-8,24830-94-2,28954-12-3,36676-50-3,134357-96-3,7013-32-3,82822-12-6) + N-methylvaline (2480-23-1,88930-14-7,2566-32-7) + N-methylleucine (3060-46-6,31321-74-1,2566-33-8) + N-methyl-threonine (855223-97-1) + β-hydroxyphenylalanine + N-methyl-4-methoxytryptophan + D,L-valine (516-06-3,25609-85-2,7004-03-7,921-10-8)

Guidance literature:

With hydrogenchloride; In water; at 115 ℃; for 1.05h; Cooling with ice;

DOI:10.1021/jo401974g

Reference yield:

C43H67N5O9 → L-valine (72-18-4,25609-85-2,7004-03-7,921-10-8) + (S)-2-Hydroxy-3-methylbutanoic acid (17407-55-5) + N-methylvaline (2480-23-1,88930-14-7,2566-32-7) + N-methylphenylalanine (2566-35-0) + glycine (56-40-6,18875-39-3,25718-94-9) + (3S)-3-hydroxy-2,2-dimethyloctanoic acid + rac-Pro-OH (609-36-9,25191-13-3,37159-97-0,4305-67-3,4607-28-7)

Guidance literature:

With hydrogenchloride; In water; at 105 ℃; for 16h;

DOI:10.1021/acs.jnatprod.7b00034

Reference yield:

xylopyrine-H → N-methylvaline (2480-23-1,88930-14-7,2566-32-7) + Phenylalanine (150-30-1,25191-15-5,658-69-5,67675-33-6)

Guidance literature:

With hydrogenchloride; In water; at 120 ℃; for 24h;

DOI:10.1080/14786419.2011.559641

upstream raw materials:

ohmyungsamycin A

Downstream raw materials:

(3R,6S)-3,6-diisopropyl-4-methyl-2,5-morpholinedione

N-methyl-N-chloroacetyl-DL-valine

Boc-(D,L)-N(Me)-Val-OH

N-Me-Cbz-valine

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