4-(4-((tert-Butoxycarbonyl)amino)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxylic acid

Base Information

• Chemical Name: 4-(4-((tert-Butoxycarbonyl)amino)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxylic acid
• CAS No.: 126092-98-6
• Molecular Formula: C17H22N4O5
• Molecular Weight: 362.385
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID50444556
• Wikidata: Q82262724
• Mol file: 126092-98-6.mol

Synonyms:126092-98-6;4-(4-((tert-Butoxycarbonyl)amino)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxylic acid;4-(4-(tert-butoxycarbonylamino)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxylic acid;1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;4-[(4-tert-butoxycarbonylamino-1-methyl-1H-pyrrole-2-carboxylic acid;SCHEMBL5001090;DTXSID50444556;AMY36575;AKOS015909843;4-(4-((tert-Butoxycarbonyl)amino)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxylicacid;CS-0498329;FT-0726324;E87019;4-(4-BOC-amino-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxylic acid;4-({4-[(tert-Butoxycarbonyl)amino]-1-methyl-1H-pyrrole-2-carbonyl}amino)-1-methyl-1H-pyrrole-2-carboxylic acid;4-[(4-tert-Butyloxycarbonylamino-1-methyl-1H-pyrrole-2-carbonyl)-amino]-1-methyl-1H-pyrrole-2-carboxylic acid

Chemical Property of 4-(4-((tert-Butoxycarbonyl)amino)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxylic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.596
• Boiling Point: 471.111 °C at 760 mmHg
• Flash Point: 238.72 °C
• PSA: 114.59000
• Density: 1.309 g/cm³
• LogP: 2.80710
• XLogP3: 1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 362.15901982
• Heavy Atom Count: 26
• Complexity: 562

Purity/Quality:

97% ^*data from raw suppliers

4-(4-((tert-Butoxycarbonyl)amino)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC1=CN(C(=C1)C(=O)NC2=CN(C(=C2)C(=O)O)C)C

Technology Process of 4-(4-((tert-Butoxycarbonyl)amino)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxylic acid

There total 11 articles about 4-(4-((tert-Butoxycarbonyl)amino)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxylic acid 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: 100.0%

methyl 4-<<<4-<<(tert-butyloxy)carbonyl>amino>-1-methyl-pyrrol-2-yl>carbonyl>amino>-1-methyl-pyrrole-2-carboxylate (126092-97-5) → 4-<<<4-<<(tert-butyloxy)carbonyl>amino>-1-methyl-pyrrol-2-yl>carbonyl>amino>-1-methyl-pyrrole-2-carboxylic acid (126092-98-6)

Guidance literature:

With sodium hydroxide; In methanol; at 20 ℃; for 18h;

DOI:10.1021/jm051199z

Reference yield:

4-[(tert-butoxycarbonyl)amino]-1-methyl-1H-pyrrole-2-carboxylic acid (77716-11-1) → 4-<<<4-<<(tert-butyloxy)carbonyl>amino>-1-methyl-pyrrol-2-yl>carbonyl>amino>-1-methyl-pyrrole-2-carboxylic acid (126092-98-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 0.15 g / 3-(diethoxy-phosphoryloxy)-1,2,3-benzotriazin-4(3H)-one; triethylamine / CH₂Cl₂ / 17 h

2: LiOH / tetrahydrofuran; methanol / 5 h / 60 °C

With lithium hydroxide; triethylamine; In tetrahydrofuran; methanol; dichloromethane;

DOI:10.1002/chem.200601486

Reference yield:

4-[(tert-butoxycarbonyl)amino]-1-methyl-1H-pyrrole-2-carboxylic acid (77716-11-1) → 4-<<<4-<<(tert-butyloxy)carbonyl>amino>-1-methyl-pyrrol-2-yl>carbonyl>amino>-1-methyl-pyrrole-2-carboxylic acid (126092-98-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 94 percent / EDCI; DMAP / dimethylformamide / 18 h / 20 °C

2: 100 percent / aq. NaOH / methanol / 18 h / 20 °C

With dmap; sodium hydroxide; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In methanol; N,N-dimethyl-formamide;

DOI:10.1021/jm051199z

upstream raw materials:

methyl 4-<<<4-<<(tert-butyloxy)carbonyl>amino>-1-methyl-pyrrol-2-yl>carbonyl>amino>-1-methyl-pyrrole-2-carboxylate

4-[(tert-butoxycarbonyl)amino]-1-methyl-1H-pyrrole-2-carboxylic acid

methyl 4-amino-1-methyl-1H-pyrrole-2-carboxylate

methyl 4-<<(tert-butyloxy)carbonyl>amino>-1-methyl-pyrrole-2-carboxylate

Downstream raw materials:

4-(9-acridinylamino)-N-<4-<<<4-<<(tert-butyloxy)carbonyl>amino>-1-methyl-pyrrol-2-yl>carbonyl>amino>-1-methyl-pyrrol-2-carbonyl>glycylaniline