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L-Valine,N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 2,3,4,5,6-pentafluorophenyl ester (86060-87-9)

Identification
Name:L-Valine,N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 2,3,4,5,6-pentafluorophenyl ester
Synonyms:L-Valine,N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, pentafluorophenyl ester (9CI);N-(9-Fluorenylmethoxycarbonyl)-L-valine pentafluorophenyl ester;Fmoc-Val-OPfp;
CAS:86060-87-9
Molecular Formula: C26H20F5NO4
Molecular Weight: 505.43
InChI: InChI=1/C26H20F5NO4/c1-12(2)23(25(33)36-24-21(30)19(28)18(27)20(29)22(24)31)32-26(34)35-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17,23H,11H2,1-2H3,(H,32,34)/t23-/m0/s1
Molecular Structure: (C26H20F5NO4) L-Valine,N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, pentafluorophenyl ester (9CI);N-(9-Fluorenylmethoxyc...
Properties
Density:1.373g/cm3
Refractive index:1.553
Appearance:White crystal
Specification:

The IUPAC name of Fmoc-Val-OPfp is (2,3,4,5,6-pentafluorophenyl)(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate. With the CAS registry number 86060-87-9, it is also named as N-(9-Fluorenylmethoxycarbonyl)-L-valine pentafluorophenyl ester. The product's categories are Amino Acids; Fmoc-Amino Acids and Derivatives; Fmoc-Amino Acid Series. In addition, its molecular formula is C26H20F5NO4 and its molecular weight is 505.43. Besides, when you are using this chemical, please do not breathe dust. And you should avoid contact with skin and eyes. Moreover, it is white crystal which should be stored in refrigerated, closed and dry place at 2-8 °C.

The other characteristics of Fmoc-Val-OPfp can be summarized as: (1)ACD/LogP: 7.15; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.15; (4)ACD/LogD (pH 7.4): 7.15; (5)ACD/BCF (pH 5.5): 160483.89; (6)ACD/BCF (pH 7.4): 160256.05; (7)ACD/KOC (pH 5.5): 185192.11; (8)ACD/KOC (pH 7.4): 184929.19; (9)H bond acceptors: 5; (10)H bond donors: 1; (11)Freely Rotating Bonds: 8; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 117.82 cm3; (15)Molar Volume: 368 cm3; (16)Polarizability: 46.7×10-24cm3; (17)Surface Tension: 44.3 dyne/cm; (18)Density: 1.373 g/cm3; (19)Flash Point: 308.8 °C; (20)Melting Point: 121-122 °C; (21)Enthalpy of Vaporization: 87.66 kJ/mol; (22)Boiling Point: 587.1 °C at 760 mmHg; (23)Vapour Pressure: 9.18E-14 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Fc4c(F)c(F)c(F)c(F)c4OC(=O)[C@@H](NC(=O)OCC3c1ccccc1c2c3cccc2)C(C)C
(2)InChI:InChI=1/C26H20F5NO4/c1-12(2)23(25(33)36-24-21(30)19(28)18(27)20(29)22(24)31)32-26(34)35-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17,23H,11H2,1-2H3,(H,32,34)/t23-/m0/s1
(3)InChIKey:TZEGAVSWQUEHAQ-QHCPKHFHBR
(4)Std. InChI:InChI=1S/C26H20F5NO4/c1-12(2)23(25(33)36-24-21(30)19(28)18(27)20(29)22(24)31)32-26(34)35-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17,23H,11H2,1-2H3,(H,32,34)/t23-/m0/s1
(5)Std. InChIKey:TZEGAVSWQUEHAQ-QHCPKHFHSA-N

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