2-Methyl-n-[(4-methylphenyl)sulfonyl]alanine

Base Information

• Chemical Name: 2-Methyl-n-[(4-methylphenyl)sulfonyl]alanine
• CAS No.: 7663-91-4
• Molecular Formula: C11H15NO4S
• Molecular Weight: 257.31
• NSC Number: 121265
• DSSTox Substance ID: DTXSID40997960
• Nikkaji Number: J1.878.569B
• Wikidata: Q82990307
• Mol file: 7663-91-4.mol

Synonyms:7663-91-4;2-methyl-2-(4-methylbenzenesulfonamido)propanoic acid;2-methyl-n-[(4-methylphenyl)sulfonyl]alanine;NSC121265;CBMicro_003320;Oprea1_525029;SCHEMBL3392200;DTXSID40997960;SMSF0019052;AKOS010513344;CB05378;NSC-121265;BIM-0003484.P001;CS-0278143;EN300-302395;2-Methyl-N-(4-methylbenzene-1-sulfonyl)alanine;SR-01000231326;2-methyl-2-(4-methylbenzenesulfonamido)propanoicacid;SR-01000231326-1;2-Methyl-2-((4-methylphenyl)sulfonamido)propanoic acid

Chemical Property of 2-Methyl-n-[(4-methylphenyl)sulfonyl]alanine

Chemical Property:

• Vapor Pressure: 3.64E-08mmHg at 25°C
• Boiling Point: 430.2°Cat760mmHg
• Flash Point: 214°C
• Density: 1.283g/cm³
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 257.07217913
• Heavy Atom Count: 17
• Complexity: 375

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(C)(C)C(=O)O

Technology Process of 2-Methyl-n-[(4-methylphenyl)sulfonyl]alanine

There total 3 articles about 2-Methyl-n-[(4-methylphenyl)sulfonyl]alanine 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: 76.0%

methyl 2-methyl-N-p-toluenesulfonyl alaninate → 2-methyl-2-(toluene-4-sulfonylamino)propionic acid (7663-91-4)

Guidance literature:

With lithium hydroxide monohydrate; In tetrahydrofuran; water; for 2h;

DOI:10.1039/d0ce01267j

Reference yield: 54.0%

2-Aminoisobutyric acid (62-57-7) + p-toluenesulfonyl chloride (98-59-9) → 2-methyl-2-(toluene-4-sulfonylamino)propionic acid (7663-91-4)

Guidance literature:

In water; acetone;

DOI:10.1016/0040-4020(82)85164-8

Reference yield:

p-toluenesulfonyl chloride (98-59-9) → 2-methyl-2-(toluene-4-sulfonylamino)propionic acid (7663-91-4)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine; dmap / dichloromethane / 20 °C

2: lithium hydroxide monohydrate / tetrahydrofuran; water / 2 h

With dmap; lithium hydroxide monohydrate; triethylamine; In tetrahydrofuran; dichloromethane; water;

DOI:10.1039/d0ce01267j

upstream raw materials:

2-Aminoisobutyric acid

p-toluenesulfonyl chloride

Downstream raw materials:

Ts-Aib-Cl

toluene-4-sulfonamide

C₂₈H₄₅N₅O₈S

Tosyl-α-methyl-alanyl-α-methylalanyl-α-methylalanin-methylester