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Name	N2-(1S-Ethoxycarbonyl-3-phenylpropyl)-N6-trifluoroacetyl-L-lysine	EINECS	601-412-9
CAS No.	116169-90-5	Density	1.234 g/cm³
PSA	104.73000	LogP	3.22430
Solubility	N/A	Melting Point	134-136 °C
Formula	C₂₀H₂₇F₃N₂O₅	Boiling Point	586.987 °C at 760 mmHg
Molecular Weight	432.44	Flash Point	308.799 °C
Transport Information	N/A	Appearance	White solid
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Benzenebutanoic acid, a-[[1-carboxy-5-[(trifluoroacetyl)amino]pentyl]amino]-,monoethyl ester, [S-(R,R)]-;	Article Data	3

N2-(1S-Ethoxycarbonyl-3-phenylpropyl)-N6-trifluoroacetyl-L-lysine Synthetic route

: C8H12F3N2O3(1-)*C4H12N(1+)

: 90315-82-5
ethyl (R)-2-hydroxy-4-phenylbutyrate

: 116169-90-5
N2-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine

Conditions

Conditions	Yield
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%

: C8H12F3N2O3(1-)*Na(1+)

: 90315-82-5
ethyl (R)-2-hydroxy-4-phenylbutyrate

: 116169-90-5
N2-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine

Conditions

Conditions	Yield
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%

: C8H12F3N2O3(1-)*Li(1+)

: 90315-82-5
ethyl (R)-2-hydroxy-4-phenylbutyrate

: 116169-90-5
N2-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine

Conditions

Conditions	Yield
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%

: 120-78-5
di(benzothiazol-2-yl)disulfide

: 116169-90-5
N2-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine

: 850705-63-4
(S)-2-[(S)-1-(Benzothiazol-2-ylsulfanylcarbonyl)-5-(2,2,2-trifluoro-acetylamino)-pentylamino]-4-phenyl-butyric acid ethyl ester

Conditions

Conditions	Yield
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%

: 116169-90-5
N2-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine

: (S)-1-[(S)-2-((S)-1-Ethoxycarbonyl-3-phenyl-propylamino)-6-(2,2,2-trifluoro-acetylamino)-hexanoyl]-pyrrolidine-2-carboxylic acid ethyl ester

Conditions

Conditions	Yield
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

: 32315-10-9
bis(trichloromethyl) carbonate

: 116169-90-5
N2-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine

: C21H25F3N2O6

Conditions

Conditions	Yield
In dichloromethane at 40℃; Inert atmosphere;

: 147-85-3
L-proline

: 116169-90-5
N2-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine

: 103300-91-0
Nε-(trifluoroacetyl)-Nα-<(S)-1-(ethoxycarbonyl)-3-phenylpropyl>-L-lysyl-L-proline

Conditions

Conditions	Yield
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;

N2-(1S-Ethoxycarbonyl-3-phenylpropyl)-N6-trifluoroacetyl-L-lysine Specification

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

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