CID 7000179

Base Information

• Chemical Name: CID 7000179
• CAS No.: 24587-37-9
• Molecular Formula: C₁₆H₂₁N₃O₃
• Molecular Weight: 303.361
• Hs Code.: 2933990090
• Mol file: 24587-37-9.mol

Synonyms:

Chemical Property of CID 7000179

Chemical Property:

• Vapor Pressure: 1.76E-15mmHg at 25°C
• Refractive Index: 1.624
• Boiling Point: 604.8 °C at 760 mmHg
• PKA: 3.14±0.10(Predicted)
• Flash Point: 319.6 °C
• PSA: 108.21000
• Density: 1.268 g/cm³
• LogP: 2.35430
• Storage Temp.: −20°C
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 303.15829154
• Heavy Atom Count: 22
• Complexity: 408

Purity/Quality:

99%HPLC ^*data from raw suppliers

DIPEPTIDE-2 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)[O-])[NH3+]
• Isomeric SMILES: CC(C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-])[NH3+]

Technology Process of CID 7000179

There total 4 articles about CID 7000179 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:

(2S)-2-[((2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid (18904-53-5) → L-valyl-L-tryptophan (24587-37-9)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol;

DOI:10.1007/BF02524630

Reference yield:

L-valine (72-18-4,25609-85-2,7004-03-7,921-10-8) + L-Tryptophan (73-22-3,27732-43-0,80206-30-0,27813-82-7) → L-valyl-L-tryptophan (24587-37-9)

Guidance literature:

With recombinant His-tagged Actinobacillus pleuropneumoniae serovar 1 str.4074 L-amino acid α-ligase; water; tris hydrochloride; magnesium sulfate; ATP; at 37 ℃; for 16h; pH=8; aq. buffer; Enzymatic reaction;

DOI:10.1271/bbb.90644

Reference yield:

(S)-4-isopropyloxazolidine-2,5-dione (24601-74-9) + L-Tryptophan (73-22-3,27732-43-0,80206-30-0,27813-82-7) → Val-Val-Trp + C26H39N5O5 + C31H48N6O6 + C36H57N7O7 + C41H66N8O8 + L-valyl-L-tryptophan (24587-37-9)

Guidance literature:

With cis-Octadecenoic acid; In aq. buffer; at 20 ℃; for 24h; pH=8.5-8.8; Overall yield = 23 %Spectr.;

DOI:10.1021/jacs.6b08801

upstream raw materials:

(2S)-2-[((2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid

L-valine

L-Tryptophan

Octanoic acid

Refernces

• 1、 Senoo, Akihiro,Tabata, Kazuhiko,Yonetani, Yoshiyuki,Yagasaki, Makoto. "Identification of novel L-amino acid α-ligases through hidden markov model-based profile analysis". body text. p. 415 - 418. Retrieved 2010/09/30.