2-[3-Methyl-4-(N-methyl-guanidino)-butyrylamino]-3-(4-phenylethynyl-phenyl)-propionic acid methyl ester

Base Information

• Chemical Name: 2-[3-Methyl-4-(N-methyl-guanidino)-butyrylamino]-3-(4-phenylethynyl-phenyl)-propionic acid methyl ester
• CAS No.: 193744-04-6
• Molecular Formula: C₂₆H₃₀N₄O₃
• Molecular Weight: 446.549
• Nikkaji Number: J867.431K
• Wikidata: Q27460411
• Metabolomics Workbench ID: 147971
• ChEMBL ID: CHEMBL419362
• Mol file: 193744-04-6.mol

Synonyms:CHEMBL419362;2-[3-METHYL-4-(N-METHYL-GUANIDINO)-BUTYRYLAMINO]-3-(4-PHENYLETHYNYL-PHENYL)-PROPIONIC ACID METHYL ESTER;SCHEMBL14136720;1m48;BDBM50147974;AKOS040749349;DB03453;Ro-264550;NCGC00166396-01;methyl (2S)-2-[[2-[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate;PD070751;Q27460411;Methyl N-{[(3R)-1-carbamimidoyl-3-piperidinyl]acetyl}-4-(phenylethynyl)-L-phenylalaninate;(S)-2-[2-((R)-1-Carbamimidoyl-piperidin-3-yl)-acetylamino]-3-(4-phenylethynyl-phenyl)-propionic acid methyl ester

Chemical Property of 2-[3-Methyl-4-(N-methyl-guanidino)-butyrylamino]-3-(4-phenylethynyl-phenyl)-propionic acid methyl ester

Chemical Property:

• Vapor Pressure: 7.84E-22mmHg at 25°C
• Boiling Point: 721.2°Cat760mmHg
• Flash Point: 390°C
• PSA: 145.81000
• Density: g/cm³
• LogP: 4.04440
• Storage Temp.: Desiccate at +4°C
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 446.23179083
• Heavy Atom Count: 33
• Complexity: 741

Purity/Quality:

95% ^*data from raw suppliers

N-[[(3R)-1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]ACETYL]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER TRIFLUOROACETATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C(CC1=CC=C(C=C1)C#CC2=CC=CC=C2)NC(=O)CC3CCCN(C3)C(=N)N
• Isomeric SMILES: COC(=O)[C@H](CC1=CC=C(C=C1)C#CC2=CC=CC=C2)NC(=O)C[C@H]3CCCN(C3)C(=N)N
• Uses: Ro 26-4550 Trifluoroacetate is a useful intermediate.

Technology Process of 2-[3-Methyl-4-(N-methyl-guanidino)-butyrylamino]-3-(4-phenylethynyl-phenyl)-propionic acid methyl ester

There total 1 articles about 2-[3-Methyl-4-(N-methyl-guanidino)-butyrylamino]-3-(4-phenylethynyl-phenyl)-propionic acid methyl ester 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:

interleukin-2, uniformly 15N-enriched, complex with Ro 26-4550 → Ro 26-4550 (193744-04-6) + interleukin-2, uniformly 15N-enriched

Guidance literature:

With sodium azide; sodium acetate; In water; water-d2; at 40 ℃; pH=4.6; Equilibrium constant;

DOI:10.1021/ja970702x