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L-Cysteine,S-[(acetylamino)methyl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-,pentafluorophenyl ester (9CI) (86060-96-0)

Identification
Name:L-Cysteine,S-[(acetylamino)methyl]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-,pentafluorophenyl ester (9CI)
Synonyms:Fmoc-Cys(Acm)-OPfp;N-Fmoc-S-acetamidomethyl-L-cysteine pentafluorophenyl ester;
CAS:86060-96-0
Molecular Formula: C27H21F5N2O5S
Molecular Weight: 580.52
InChI: InChI=1/C27H21F5N2O5S/c1-13(35)33-12-40-11-19(26(36)39-25-23(31)21(29)20(28)22(30)24(25)32)34-27(37)38-10-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-19H,10-12H2,1H3,(H,33,35)(H,34,37)/t19-/m0/s1
Molecular Structure: (C27H21F5N2O5S) Fmoc-Cys(Acm)-OPfp;N-Fmoc-S-acetamidomethyl-L-cysteine pentafluorophenyl ester;
Properties
Density:1.436g/cm3
Refractive index:1.578
Specification:

The systematic name of Fmoc-Cys(Acm)-OPfp is (2,3,4,5,6-pentafluorophenyl) (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate. With the CAS registry number 86060-96-0, it is also named as N-Fmoc-S-acetamidomethyl-L-cysteine pentafluorophenyl ester. The product's categories are Amino Acids; Fmoc-Amino Acids and Derivatives; Fmoc-Amino Acid Series. In addition, its molecular formula is C27H21F5N2O5S and its molecular weight is 580.52. Besides, this chemical should be stored at 2-8 °C.

The other characteristics of Fmoc-Cys(Acm)-OPfp can be summarized as: (1)ACD/LogP: 6.65; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.65; (4)ACD/LogD (pH 7.4): 6.65; (5)H bond acceptors: 7; (6)H bond donors: 2; (7)Freely Rotating Bonds: 11; (8)Polar Surface Area: 119.03 Å2; (9)Index of Refraction: 1.578; (10)Molar Refractivity: 134.11 cm3; (11)Molar Volume: 404 cm3; (12)Polarizability: 53.16×10-24cm3; (13)Surface Tension: 50.2 dyne/cm; (14)Density: 1.436 g/cm3; (15)Flash Point: 402.8 °C; (16)Enthalpy of Vaporization: 108.27 kJ/mol; (17)Boiling Point: 742.4 °C at 760 mmHg; (18)Vapour Pressure: 6.54E-22 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](CSCNC(C)=O)NC(=O)OCC3c1ccccc1c2ccccc23
(2)InChI:InChI=1/C27H21F5N2O5S/c1-13(35)33-12-40-11-19(26(36)39-25-23(31)21(29)20(28)22(30)24(25)32)34-27(37)38-10-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-19H,10-12H2,1H3,(H,33,35)(H,34,37)/t19-/m0/s1
(3)InChIKey:LTWRDSKMJYQOLL-IBGZPJMEBJ
(4)Std. InChI:InChI=1S/C27H21F5N2O5S/c1-13(35)33-12-40-11-19(26(36)39-25-23(31)21(29)20(28)22(30)24(25)32)34-27(37)38-10-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-19H,10-12H2,1H3,(H,33,35)(H,34,37)/t19-/m0/s1
(5)Std. InChIKey:LTWRDSKMJYQOLL-IBGZPJMESA-N

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