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CAS No.: | 269726-72-9 |
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Name: | Fmoc-(R)-3-Amino-4-(2-trifluoromethyl-phenyl)-butyric acid |
Molecular Structure: | |
Formula: | C26H22F3NO4 |
Molecular Weight: | 469.45 |
Synonyms: | Benzenebutanoic acid, beta-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-2-(trifluoromethyl)-,(betaR)-; |
Density: | 1.328 g/cm3 |
Boiling Point: | 623.7 °C at 760 mmHg |
Flash Point: | 331 °C |
PSA: | 75.63000 |
LogP: | 6.02080 |
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The Fmoc-(R)-3-Amino-4-(2-trifluoromethyl-phenyl)-butyric acid, with the CAS registry number 269726-72-9, is also known as Benzenebutanoic acid, beta-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-2-(trifluoromethyl)-,(betaR)-. It belongs to the product categories of 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. This chemical's molecular formula is C26H22F3NO4 and molecular weight is 469.45. What's more, its systematic name is (3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[2-(trifluoromethyl)phenyl]butanoic acid. It is irritant.
Physical properties of Fmoc-(R)-3-Amino-4-(2-trifluoromethyl-phenyl)-butyric acid are: (1)ACD/LogP: 6.19; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.89; (4)ACD/LogD (pH 7.4): 3.11; (5)ACD/BCF (pH 5.5): 1487.18; (6)ACD/BCF (pH 7.4): 24.95; (7)ACD/KOC (pH 5.5): 2762.89; (8)ACD/KOC (pH 7.4): 46.36; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 118.01 cm3; (15)Molar Volume: 353.4 cm3; (16)Surface Tension: 48.1 dyne/cm; (17)Density: 1.328 g/cm3; (18)Flash Point: 331 °C; (19)Enthalpy of Vaporization: 97.11 kJ/mol; (20)Boiling Point: 623.7 °C at 760 mmHg; (21)Vapour Pressure: 2.02E-16 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1ccccc1C[C@@H](NC(=O)OCC4c2ccccc2c3c4cccc3)CC(=O)O
(2)InChI: InChI=1S/C26H22F3NO4/c27-26(28,29)23-12-6-1-7-16(23)13-17(14-24(31)32)30-25(33)34-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h1-12,17,22H,13-15H2,(H,30,33)(H,31,32)/t17-/m1/s1
(3)InChIKey: AMHLUOQJPWBMSQ-QGZVFWFLSA-N