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CAS No.: | 116169-90-5 |
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Name: | N2-(1S-Ethoxycarbonyl-3-phenylpropyl)-N6-trifluoroacetyl-L-lysine |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C20H27F3N2O5 |
Molecular Weight: | 432.44 |
Synonyms: | Benzenebutanoic acid, a-[[1-carboxy-5-[(trifluoroacetyl)amino]pentyl]amino]-,monoethyl ester, [S-(R*,R*)]-; |
EINECS: | 601-412-9 |
Density: | 1.234 g/cm3 |
Melting Point: | 134-136 °C |
Boiling Point: | 586.987 °C at 760 mmHg |
Flash Point: | 308.799 °C |
Appearance: | White solid |
PSA: | 104.73000 |
LogP: | 3.22430 |
ethyl (R)-2-hydroxy-4-phenylbutyrate
N2-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine
Conditions | Yield |
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Stage #1: ethyl (R)-2-hydroxy-4-phenylbutyrate With sodium carbonate; p-toluenesulfonyl chloride In dichloromethane at 0 - 25℃; for 8h; Stage #2: C8H12F3N2O3(1-)*C4H12N(1+) In dichloromethane at 15℃; for 10h; | 86% |
ethyl (R)-2-hydroxy-4-phenylbutyrate
N2-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine
Conditions | Yield |
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Stage #1: ethyl (R)-2-hydroxy-4-phenylbutyrate With pyridine; methanesulfonyl chloride In tetrahydrofuran at 0 - 35℃; for 6h; Stage #2: C8H12F3N2O3(1-)*Na(1+) In tetrahydrofuran at 25℃; for 10h; | 84.7% |
ethyl (R)-2-hydroxy-4-phenylbutyrate
N2-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine
Conditions | Yield |
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Stage #1: ethyl (R)-2-hydroxy-4-phenylbutyrate With methanesulfonyl chloride; triethylamine In tetrahydrofuran at 0 - 25℃; for 8h; Stage #2: C8H12F3N2O3(1-)*Li(1+) In tetrahydrofuran at 25℃; for 10h; | 83% |
di(benzothiazol-2-yl)disulfide
N2-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine
(S)-2-[(S)-1-(Benzothiazol-2-ylsulfanylcarbonyl)-5-(2,2,2-trifluoro-acetylamino)-pentylamino]-4-phenyl-butyric acid ethyl ester
Conditions | Yield |
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Stage #1: di(benzothiazol-2-yl)disulfide With triphenylphosphine In dichloromethane for 0.75h; Stage #2: N2-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine at 25 - 30℃; for 2.5h; | 45% |
N2-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine
Conditions | Yield |
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Multi-step reaction with 2 steps 1.1: triphenylphosphine / CH2Cl2 / 0.75 h 1.2: 45 percent / 2.5 h / 25 - 30 °C 2.1: triethylamine / CH2Cl2 / 4 h / -15 - -10 °C View Scheme |
bis(trichloromethyl) carbonate
N2-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine
Conditions | Yield |
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In dichloromethane at 40℃; Inert atmosphere; |
L-proline
N2-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine
Nε-(trifluoroacetyl)-Nα-<(S)-1-(ethoxycarbonyl)-3-phenylpropyl>-L-lysyl-L-proline
Conditions | Yield |
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Stage #1: L-proline With tetrabutylammonium carbonate In ethanol at 50 - 60℃; for 0.166667h; Stage #2: N2-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine With 1-hydroxy-pyrrolidine-2,5-dione; dicyclohexyl-carbodiimide In tetrahydrofuran at 0 - 30℃; for 9h; Reagent/catalyst; Temperature; |
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The systematic name of N2-(1S-Ethoxycarbonyl-3-phenylpropyl)-N6-trifluoroacetyl-L-lysine is N2-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-N6-(trifluoroacetyl)-L-lysine. With the CAS registry number 116169-90-5, it is also named as L-lysine, N2-[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]-N6-(2,2,2-trifluoroacetyl)-. The product's categories are Chemical Amines; Amines; Chiral Reagents; Intermediates & Fine Chemicals; Pharmaceuticals. It is white solid which is used as Lisinopryl intermediate.
The other characteristics of N2-(1S-Ethoxycarbonyl-3-phenylpropyl)-N6-trifluoroacetyl-L-lysine can be summarized as: (1)ACD/LogP: 5.03; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9; (8)ACD/KOC (pH 7.4): 2; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 104.73 Å2; (13)Index of Refraction: 1.496; (14)Molar Refractivity: 102.33 cm3; (15)Molar Volume: 350.336 cm3; (16)Polarizability: 40.567×10-24 cm3; (17)Surface Tension: 41.125 dyne/cm; (18)Density: 1.234 g/cm3; (19)Flash Point: 308.799 °C; (20)Enthalpy of Vaporization: 92.192 kJ/mol; (21)Boiling Point: 586.987 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:FC(F)(F)C(=O)NCCCC[C@@H](C(=O)O)N[C@H](C(=O)OCC)CCc1ccccc1
2. InChI:InChI=1/C20H27F3N2O5/c1-2-30-18(28)16(12-11-14-8-4-3-5-9-14)25-15(17(26)27)10-6-7-13-24-19(29)20(21,22)23/h3-5,8-9,15-16,25H,2,6-7,10-13H2,1H3,(H,24,29)(H,26,27)/t15-,16-/m0/s1
3. InChIKey:YNLDFNVDZZGPHE-HOTGVXAUBN