(S)-2-(3-((tert-Butoxycarbonyl)amino)-2-oxoazepan-1-yl)acetic acid

Base Information

• Chemical Name: (S)-2-(3-((tert-Butoxycarbonyl)amino)-2-oxoazepan-1-yl)acetic acid
• CAS No.: 79839-29-5
• Molecular Formula: C₁₃H₂₂N₂O₅
• Molecular Weight: 286.328
• Hs Code.: 29225090
• DSSTox Substance ID: DTXSID90373194
• Nikkaji Number: J1.205.740G
• Wikidata: Q72509810
• Mol file: 79839-29-5.mol

Synonyms:79839-29-5;(S)-2-(3-((tert-Butoxycarbonyl)amino)-2-oxoazepan-1-yl)acetic acid;(3S)-BOC-3-AMINO-1-CARBOXYMETHYL-CAPROLACTAME;Boc-(3S)-3-amino-1-carboxymethylcaprolactame;2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid;(S)-3-(BOC-AMINO)-2-OXO-1-AZEPINE-ACETIC ACID;SCHEMBL5640985;DTXSID90373194;JABSORAZQPYNMZ-VIFPVBQESA-N;MFCD00673777;AKOS027340120;BS-24400;CS-0455800;(S)-2-(3-((tert-Butoxycarbonyl)amino)-2-oxoazepan-1-yl)aceticacid;{(3S)-3-[(tert-Butoxycarbonyl)amino]-2-oxoazepan-1-yl}acetic acid;(3S)-3-(tert-Butoxycarbonylamino)-2-oxohexahydro-1H-azepine-1-acetic acid

Chemical Property of (S)-2-(3-((tert-Butoxycarbonyl)amino)-2-oxoazepan-1-yl)acetic acid

Chemical Property:

• PSA: 95.94000
• LogP: 1.30560
• Storage Temp.: Store at 0°C
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 286.15287181
• Heavy Atom Count: 20
• Complexity: 389

Purity/Quality:

97% ^*data from raw suppliers

(3S)-Boc-3-amino-1-carboxymethyl-caprolactame ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC1CCCCN(C1=O)CC(=O)O
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCN(C1=O)CC(=O)O

Technology Process of (S)-2-(3-((tert-Butoxycarbonyl)amino)-2-oxoazepan-1-yl)acetic acid

There total 5 articles about (S)-2-(3-((tert-Butoxycarbonyl)amino)-2-oxoazepan-1-yl)acetic 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: 96.0%

(S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-oxo-hexahydro-1H-azepine-1-acetic acid,phenylmethyl ester (93961-02-5) → (S)-3-<(tert-butoxycarbonyl)amino>-2-oxo-1-azepineacetic acid (79839-29-5)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; at 20 ℃;

DOI:10.1021/jm9901531

Reference yield: 25.0%

(S)-2-tert-Butoxycarbonylamino-6-(carboxymethyl-amino)-hexanoic acid methyl ester (79855-08-6) → (S)-3-<(tert-butoxycarbonyl)amino>-2-oxo-1-azepineacetic acid (79839-29-5)

Guidance literature:

With triethylamine; In acetonitrile; for 72h; Heating;

DOI:10.1021/jo00340a023

Reference yield:

Boc-Lys-OH (13734-28-6) → (S)-3-<(tert-butoxycarbonyl)amino>-2-oxo-1-azepineacetic acid (79839-29-5)

Guidance literature:

Multi-step reaction with 3 steps

1.1: 85 percent / (benzotriazolyloxy)tris(Me₂NH)phosphonium PF₆(-); NaHCO₃ / dimethylformamide / 12 h / 20 °C

2.1: NaH / tetrahydrofuran / 0.25 h / 20 °C

2.2: 95 percent / tetrahydrofuran / 5 h / 20 °C

3.1: 96 percent / H₂ / 10 percent Pd/C / ethanol / 20 °C

With hydrogen; sodium hydride; sodium hydrogencarbonate; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; palladium on activated charcoal; In tetrahydrofuran; ethanol; N,N-dimethyl-formamide; 1.1: Cyclization / 2.1: Deprotonation / 2.2: Acylation / 3.1: Hydrogenolysis;

DOI:10.1021/jm9901531

upstream raw materials:

(S)-2-tert-Butoxycarbonylamino-6-(carboxymethyl-amino)-hexanoic acid methyl ester

(S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-oxo-hexahydro-1H-azepine-1-acetic acid,phenylmethyl ester

Boc-Lys-OH

tert-butyl N-[(3S)-2-oxoazepan-3-yl]carbamate

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