Dimethyl((3S)-4,4-dimethyl-3-(boc-amino)-2-oxopentyl)-phosphonate

Base Information

• Chemical Name: Dimethyl((3S)-4,4-dimethyl-3-(boc-amino)-2-oxopentyl)-phosphonate
• CAS No.: 176504-89-5
• Molecular Formula: C14H28 N O6 P
• Molecular Weight: 337.35
• DSSTox Substance ID: DTXSID10427340
• Wikidata: Q82240003
• Mol file: 176504-89-5.mol

Synonyms:176504-89-5;DIMETHYL((3S)-4,4-DIMETHYL-3-(BOC-AMINO)-2-OXOPENTYL)-PHOSPHONATE;tert-butyl N-[(3S)-1-dimethoxyphosphoryl-4,4-dimethyl-2-oxopentan-3-yl]carbamate;(S)-tert-Butyl (1-(dimethoxyphosphoryl)-4,4-dimethyl-2-oxopentan-3-yl)carbamate;Dimethyl((3S)-4,4-dimethyl-3-(Boc-amino)-2-oxopentyl)phosphonate;C14H28NO6P;DTXSID10427340;YZGNGDYZKMFCMO-LLVKDONJSA-N;MFCD00798804;AKOS027382466;AT17720;Dimethyl {(3S)-3-[(tert-butoxycarbonyl)amino]-4,4-dimethyl-2-oxopentyl}phosphonate;TERT-BUTYL (S)-(1-(DIMETHOXYPHOSPHORYL)-4,4-DIMETHYL-2-OXOPENTAN-3-YL)CARBAMATE

Chemical Property of Dimethyl((3S)-4,4-dimethyl-3-(boc-amino)-2-oxopentyl)-phosphonate

Chemical Property:

• PSA: 104.23000
• LogP: 3.18520
• Storage Temp.: 2-8°C
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 337.16542461
• Heavy Atom Count: 22
• Complexity: 441

Purity/Quality:

97% ^*data from raw suppliers

(S)-tert-Butyl(1-(dimethoxyphosphoryl)-4,4-dimethyl-2-oxopentan-3-yl)carbamate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(C(=O)CP(=O)(OC)OC)NC(=O)OC(C)(C)C
• Isomeric SMILES: CC(C)(C)[C@@H](C(=O)CP(=O)(OC)OC)NC(=O)OC(C)(C)C

Technology Process of Dimethyl((3S)-4,4-dimethyl-3-(boc-amino)-2-oxopentyl)-phosphonate

There total 1 articles about Dimethyl((3S)-4,4-dimethyl-3-(boc-amino)-2-oxopentyl)-phosphonate 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:

2-tert-butoxycarbonylamino-3,3-dimethylbutyric acid methyl ester (176504-88-4) + dimethyl methane phosphonate (756-79-6) → dimethyl <(3S)-4,4-dimethyl-3-<(tert-butoxycarbonyl)amino>-2-oxopentyl>phosphonate (176504-89-5)

Guidance literature:

With n-butyllithium; Yield given. Multistep reaction; 1.) THF, -78 deg C, 20 min, 2.) -78 deg C, 1 h; room temperature, 15 min;

DOI:10.1021/jo951988w

Reference yield: 83.0%

benzylglyoxylate (52709-42-9) + dimethyl <(3S)-4,4-dimethyl-3-<(tert-butoxycarbonyl)amino>-2-oxopentyl>phosphonate (176504-89-5) → benzyl (E)-(5S)-6,6-dimethyl-5-<(tert-butoxycarbonyl)amino>-4-oxo-2-heptenoate (176504-91-9)

Guidance literature:

With triethylamine; In acetonitrile; for 1h; Ambient temperature;

DOI:10.1021/jo951988w

Reference yield:

dimethyl <(3S)-4,4-dimethyl-3-<(tert-butoxycarbonyl)amino>-2-oxopentyl>phosphonate (176504-89-5) → (S)-2-((S)-3-tert-Butoxycarbonylamino-4,4-dimethyl-2-oxo-pentyl)-succinic acid 1-benzyl ester 4-tert-butyl ester

Guidance literature:

Multi-step reaction with 3 steps

1: 83 percent / Et₃N / acetonitrile / 1 h / Ambient temperature

2: NaH / tetrahydrofuran / 2 h / -78 °C

3: 1.) PPh₃, pyrrolidine / 1.) toluene, room temperature, 2 h, 2.) xylenes, 130 deg C, 4 h

With pyrrolidine; sodium hydride; triethylamine; triphenylphosphine; In tetrahydrofuran; acetonitrile;

DOI:10.1021/jo951988w

upstream raw materials:

2-tert-butoxycarbonylamino-3,3-dimethylbutyric acid methyl ester

dimethyl methane phosphonate

Downstream raw materials:

benzyl (E)-(5S)-6,6-dimethyl-5-<(tert-butoxycarbonyl)amino>-4-oxo-2-heptenoate

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