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D-Valine,N-[(9H-fluoren-9-ylmethoxy)carbonyl]-3-[(triphenylmethyl)thio]- (201532-01-6)

Identification
Name:D-Valine,N-[(9H-fluoren-9-ylmethoxy)carbonyl]-3-[(triphenylmethyl)thio]-
Synonyms:N-(9-Fluorenylmethyloxycarbonyl)-S-trityl-D-penicillamine;
CAS:201532-01-6
Molecular Formula: C39H35NO4S
Molecular Weight: 181.37
InChI: InChI=1/C32H32N2O6/c1-32(2,3)40-31(38)34-18-20(22-10-8-9-15-28(22)34)16-21(17-29(35)36)33-30(37)39-19-27-25-13-6-4-11-23(25)24-12-5-7-14-26(24)27/h4-15,18,21,27H,16-17,19H2,1-3H3,(H,33,37)(H,35,36)/t21-/m0/s1
Molecular Structure: (C39H35NO4S) N-(9-Fluorenylmethyloxycarbonyl)-S-trityl-D-penicillamine;
Properties
Density:1.273g/cm3
Refractive index:1.627
Specification:

The systematic name of Fmoc-D-Pen(Trt)-OH is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-3-tritylsulfanyl-butanoic acid. With the CAS registry number 201532-01-6, it is also named as N-(9-Fluorenylmethyloxycarbonyl)-S-trityl-D-penicillamine. The product's categories are Amino Acids; Unusual Amino Acids; Amino Acid Derivatives. In addition, its molecular formula is C39H35NO4S and its molecular weight is 613.76. This chemical should be stored at -15 °C.

The other characteristics of Fmoc-D-Pen(Trt)-OH can be summarized as: (1)ACD/LogP: 8.49; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.307; (4)ACD/LogD (pH 7.4): 4.904; (5)ACD/BCF (pH 5.5): 10943.721; (6)ACD/BCF (pH 7.4): 432.816; (7)ACD/KOC (pH 5.5): 6483.799; (8)ACD/KOC (pH 7.4): 256.43; (9)H bond acceptors: 5; (10)H bond donors: 2; (11)Freely Rotating Bonds: 11; (12)Polar Surface Area: 100.93 Å2; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 178.631 cm3; (15)Molar Volume: 494.004 cm3; (16)Polarizability: 70.815×10-24cm3; (17)Surface Tension: 54.091 dyne/cm; (18)Density: 1.242 g/cm3; (19)Flash Point: 418.781 °C; (20)Enthalpy of Vaporization: 117.433 kJ/mol; (21)Boiling Point: 768.842 °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:CC(C)([C@H](C(=O)O)NC(=O)OCC1c2ccccc2-c3c1cccc3)SC(c4ccccc4)(c5ccccc5)c6ccccc6
(2)InChI:InChI=1/C39H35NO4S/c1-38(2,45-39(27-16-6-3-7-17-27,28-18-8-4-9-19-28)29-20-10-5-11-21-29)35(36(41)42)40-37(43)44-26-34-32-24-14-12-22-30(32)31-23-13-15-25-33(31)34/h3-25,34-35H,26H2,1-2H3,(H,40,43)(H,41,42)/t35-/m0/s1
(3)InChIKey:XSGMGAINOILNJR-DHUJRADRBC
(4)Std. InChI:InChI=1S/C39H35NO4S/c1-38(2,45-39(27-16-6-3-7-17-27,28-18-8-4-9-19-28)29-20-10-5-11-21-29)35(36(41)42)40-37(43)44-26-34-32-24-14-12-22-30(32)31-23-13-15-25-33(31)34/h3-25,34-35H,26H2,1-2H3,(H,40,43)(H,41,42)/t35-/m0/s1
(5)Std. InChIKey:XSGMGAINOILNJR-DHUJRADRSA-N

Storage Temperature: -15°C
Safety Data
 

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