(2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide

Base Information

Chemical Name:(2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide
CAS No.:183556-68-5
Molecular Formula:C₃₀H₄₄N₄O₇S
Molecular Weight:604.768
Hs Code.:
DSSTox Substance ID:DTXSID10431765
Wikidata:Q76414603

(2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide

Synonyms:183556-68-5;(2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide;SCHEMBL14189497;DTXSID10431765

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Chemical Property of (2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide

Chemical Property:

XLogP3:3.6
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:9
Rotatable Bond Count:15
Exact Mass:604.29307093
Heavy Atom Count:42
Complexity:975

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)C(C(C)(C)C)NC(=O)CNC)O)S(=O)(=O)C2=CC3=C(C=C2)OCO3
Isomeric SMILES:CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)CNC)O)S(=O)(=O)C2=CC3=C(C=C2)OCO3

Technology Process of (2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide

There total 3 articles about (2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide 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: 98.0%

: 183553-81-3
N-[2R-hydroxy-3-[[(1,3-benzodioxol-5-yl) sulfonyl](2-methylpropyl)amino]-1S-(phenylmethyl)propyl]-2S-[(chloroacetyl)amino]-3,3-dimethylbutanamide

: 74-89-5
methylamine

: 183556-68-5
DMP 852

Guidance literature:: In tetrahydrofuran; ethyl acetate;

Reference yield: 65.0%

: 565227-85-2
tert-butyl 2-{(1S)-1-[({(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(isobutyl)amino]-1-benzyl-2-hydroxypropyl}amino)carbonyl]-2,2-dimethylpropyl}amino-2-oxoethyl(methyl) carbamate

: 183556-68-5
DMP 852

Guidance literature:: With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 4h;
DOI:10.1002/jlcr.676

Reference yield:

: 565227-86-3
tert-butyl 2-{(1S)-1-[({(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(isobutyl)amino]-1-benzyl-2-oxopropyl}amino)carbonyl]-2,2-dimethylpropyl}amino-2-oxoethyl(methyl) carbamate

: 183556-68-5
DMP 852

Guidance literature:: Multi-step reaction with 2 steps

1: 66 percent / NaBH₄ / ethanol / 20 °C

2: 65 percent / TFA / CH₂Cl₂ / 4 h / 20 °C

With sodium tetrahydroborate; trifluoroacetic acid; In ethanol; dichloromethane;
DOI:10.1002/jlcr.676