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CAS No.: | 103300-91-0 |
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Name: | N2-1[(1S)-Ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysyl-L-proline |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C25H34F3N3O6 |
Molecular Weight: | 529.557 |
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; |
EINECS: | 405-650-2 |
Density: | 1.269 g/cm3 |
Melting Point: | 78 °C |
Boiling Point: | 714.798 °C at 760 mmHg |
Flash Point: | 386.096 °C |
PSA: | 125.04000 |
LogP: | 3.15320 |
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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