(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate

Base Information

• Chemical Name: (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
• CAS No.: 78452-55-8
• Molecular Formula: C12H17NO4S
• Molecular Weight: 271.33
• Hs Code.: 29223900
• DSSTox Substance ID: DTXSID70426915
• Wikidata: Q72450844
• Mol file: 78452-55-8.mol

Synonyms:78452-55-8;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate;DTXSID70426915;(2R)-2-(tert-butoxycarbonylamino)-3-(2-thienyl)propanoate;AKOS032947976;A839427

Chemical Property of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate

Chemical Property:

• Vapor Pressure: 3.27E-08mmHg at 25°C
• Refractive Index: 1.6280 (estimate)
• Boiling Point: 431.5 °C at 760 mmHg
• PKA: 3.70±0.10(Predicted)
• Flash Point: 214.8 °C
• PSA: 103.87000
• Density: 1.243 g/cm³
• LogP: 2.65940
• Storage Temp.: Store at 0-5°C
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 270.08000417
• Heavy Atom Count: 18
• Complexity: 308

Purity/Quality:

98%,99%, ^*data from raw suppliers

Boc-β-(2-thienyl)-D-Ala-OH ≥98.0% (HPLC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC(CC1=CC=CS1)C(=O)[O-]
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@H](CC1=CC=CS1)C(=O)[O-]
• Uses: (R)-N-Boc-2-Thienylalanine, is an alanine derivative, used in various chemical synthesis and peptide chemistry.

Technology Process of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate

There total 3 articles about (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate 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:

N-(tert-butyloxycarbonyl) azide (1070-19-5) → (2R)-2-(tert-Butoxycarbonylamino)-3-(thiophen-2-yl)propionic acid (78452-55-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 97 percent / 2 N aq. NaOH / dioxane / 4 h / 50 °C

With sodium hydroxide; In 1,4-dioxane;

Reference yield:

rac-3-(2-thienyl)alanine (2021-58-1,139-86-6) → (2R)-2-(tert-Butoxycarbonylamino)-3-(thiophen-2-yl)propionic acid (78452-55-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 97 percent / 2 N aq. NaOH / dioxane / 4 h / 50 °C

With sodium hydroxide; In 1,4-dioxane;

Reference yield:

2-((tert-butoxycarbonyl)amino)-3-(thiophen-2-yl)propanoic acid (78512-39-7) → (2R)-2-(tert-Butoxycarbonylamino)-3-(thiophen-2-yl)propionic acid (78452-55-8)

Guidance literature:

upstream raw materials:

2-((tert-butoxycarbonyl)amino)-3-(thiophen-2-yl)propanoic acid

N-(tert-butyloxycarbonyl) azide

rac-3-(2-thienyl)alanine

Downstream raw materials:

D-2-amino-3-thiophen-2-yl-propionic acid

Refernces