methyl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoate

Base Information

• Chemical Name: methyl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoate
• CAS No.: 900811-40-7
• Molecular Formula: C28H39NO7
• Molecular Weight: 501.61176
• DSSTox Substance ID: DTXSID30468619
• Wikidata: Q82295917
• Mol file: 900811-40-7.mol

Synonyms:900811-40-7;methyl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoate;(alphas,gammas)-4-Methoxy-3-(3-methoxypropoxy)-gamma-(1-methylethyl)-alpha-[[(phenylmethoxy)carbonyl]amino]benzenepentanoic acid methyl ester;FT-0671254;DTXSID30468619;(?S,?S)-4-Methoxy-3-(3-methoxypropoxy)-?-(1-methylethyl)-?-[[(phenylmethoxy)carbonyl]amino]benzenepentanoic Acid Methyl Ester

Chemical Property of methyl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoate

Chemical Property:

• Boiling Point: 618.5±55.0 °C(Predicted)
• PKA: 10.90±0.46(Predicted)
• PSA: 95.81000
• Density: 1.108±0.06 g/cm3(Predicted)
• LogP: 4.98770
• Solubility.: Dichloromethane, Ethyl Acetate
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 17
• Exact Mass: 501.27265258
• Heavy Atom Count: 36
• Complexity: 623

Purity/Quality:

97% ^*data from raw suppliers

(αS,γS)-4-Methoxy-3-(3-methoxypropoxy)-γ-(1-methylethyl)-α-[[(phenylmethoxy)carbonyl]amino]benzenepentanoicAcidMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(=O)OC)NC(=O)OCC2=CC=CC=C2
• Isomeric SMILES: CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H](C(=O)OC)NC(=O)OCC2=CC=CC=C2

Technology Process of methyl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoate

There total 3 articles about methyl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoate 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: 89.0%

benzyl chloroformate (501-53-1,94274-21-2) + methyl (2S,4S)-2-amino-4-[4-methoxy-3-(3-methoxypropoxy)benzyl]-5-methylhexanoate (656241-36-0) → methyl (2S,4S)-2-[[(phenylmethoxy)carbonyl]amino]-4-methoxy-3-(3-methoxypropoxy)-γ-(1-methylethyl)benzenepentanoate (900811-40-7)

Guidance literature:

With pyridine; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1021/jo060296c

Reference yield:

(R)-4-(2-(bromomethyl)-3-methylbutyl)-1-methoxy-2-(3-methoxypropoxy)benzene (172900-69-5) → methyl (2S,4S)-2-[[(phenylmethoxy)carbonyl]amino]-4-methoxy-3-(3-methoxypropoxy)-γ-(1-methylethyl)benzenepentanoate (900811-40-7)

Guidance literature:

Multi-step reaction with 3 steps

1.1: n-BuLi / tetrahydrofuran / -75 °C

1.2: 90 percent / tetrahydrofuran / -75 - -18 °C

2.1: 99 percent / HCl / H₂O; acetonitrile

3.1: 89 percent / pyridine / CH₂Cl₂ / 2 h / 20 °C

With pyridine; hydrogenchloride; n-butyllithium; In tetrahydrofuran; dichloromethane; water; acetonitrile;

DOI:10.1021/jo060296c

Reference yield:

(2S,5R)-2,5-dihydro-3,6-dimethoxy-2-{(2S)-2-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-3-methylbutyl}-5-(1-methylethyl)pyrazine (656241-17-7) → methyl (2S,4S)-2-[[(phenylmethoxy)carbonyl]amino]-4-methoxy-3-(3-methoxypropoxy)-γ-(1-methylethyl)benzenepentanoate (900811-40-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 99 percent / HCl / H₂O; acetonitrile

2: 89 percent / pyridine / CH₂Cl₂ / 2 h / 20 °C

With pyridine; hydrogenchloride; In dichloromethane; water; acetonitrile;

DOI:10.1021/jo060296c

upstream raw materials:

benzyl chloroformate

methyl (2S,4S)-2-amino-4-[4-methoxy-3-(3-methoxypropoxy)benzyl]-5-methylhexanoate

(R)-4-(2-(bromomethyl)-3-methylbutyl)-1-methoxy-2-(3-methoxypropoxy)benzene

(2S,5R)-2,5-dihydro-3,6-dimethoxy-2-{(2S)-2-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-3-methylbutyl}-5-(1-methylethyl)pyrazine

Downstream raw materials:

(2S,4S)-2-[[(phenylmethoxy)carbonyl]amino]-4-methoxy-3-(3-methoxypropoxy)-γ-(1-methylethyl)benzenepentanoic acid

tert-butyl {(1S,3S)-1-((2S,4S)-4-isopropyl-5-oxotetrahydrofuran-2-yl)-3-[4-methoxy-3-(3-methoxypropoxy)benzyl]-4-methylpentyl}carbamate

(5S)-dihydro-5-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-aminopentyl]-3-(1-methylethyl)-2(3H)-furanone

(3S,5S)-dihydro-5-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(phenylmethyl)amino]pentyl]-3-(1-methylethyl)-2(3H)-furanone

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