N2-1[(1S)-Ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysyl-L-proline supplier

Name
N2-1[(1S)-Ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysyl-L-proline
EINECS 405-650-2
CAS No. 103300-91-0
Article Data2
CAS DataBase
Density 1.269 g/cm³
Solubility
Melting Point 78 °C
Formula C₂₅H₃₄F₃N₃O₆
Boiling Point 714.798 °C at 760 mmHg
Molecular Weight 529.557
Flash Point 386.096 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms L-Proline,1-[N2-[1-(ethoxycarbonyl)-3-phenylpropyl]-N6-(trifluoroacetyl)-L-lysyl]-, (S)-;L-Proline,N2-[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]-N6-(trifluoroacetyl)-L-lysyl-(9CI);N2-[(S)-1-Ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysyl-L-proline;
PSA 125.04000
LogP 3.15320

N2-1[(1S)-Ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysyl-L-proline Specification

The systematic name of this chemical is N²-[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]-N⁶-(trifluoroacetyl)-L-lysyl-L-proline. With the CAS registry number 103300-91-0, it is also named as L-proline, N²-[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]-N⁶-(2,2,2-trifluoroacetyl)-L-lysyl-. The formula is C₂₅H₃₄F₃N₃O₆ and the molecular weight is 529.55. In addition, it is used as Lisinopril intermediate.

The other characteristics of N²-1[(1S)-Ethoxycarbonyl-3-phenylpropyl]-N⁶-trifluoroacetyl-L-lysyl-L-proline can be summarized as: (1)ACD/LogP: 4.13; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 125.04 Å²; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 126.776 cm³; (15)Molar Volume: 417.439 cm³; (16)Polarizability: 50.258×10^-24 cm³; (17)Surface Tension: 47.167 dyne/cm; (18)Density: 1.269 g/cm³; (19)Flash Point: 386.096 °C; (20)Enthalpy of Vaporization: 109.692 kJ/mol; (21)Boiling Point: 714.798 °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:O=C(O)[C@H]2N(C(=O)[C@@H](N[C@H](C(=O)OCC)CCc1ccccc1)CCCCNC(=O)C(F)(F)F)CCC2
2. InChI:InChI=1/C25H34F3N3O6/c1-2-37-23(35)19(14-13-17-9-4-3-5-10-17)30-18(11-6-7-15-29-24(36)25(26,27)28)21(32)31-16-8-12-20(31)22(33)34/h3-5,9-10,18-20,30H,2,6-8,11-16H2,1H3,(H,29,36)(H,33,34)/t18-,19-,20-/m0/s1
3. InChIKey:WEPXGLCNGPXOQG-UFYCRDLUBC

Product Name

N2-1[(1S)-Ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysyl-L-proline

N2-1[(1S)-Ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysyl-L-proline Specification

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