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111662-65-8

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Basic Information
CAS No.: 111662-65-8
Name: FMOC-D-GLA(OTBU)2-OH
Article Data: 6
Molecular Structure:
Molecular Structure of 111662-65-8 (FMOC-D-GLA(OTBU)2-OH)
Formula: C29H35NO8
Molecular Weight: 525.599
Synonyms: 1,1,3-Propanetricarboxylicacid, 3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, 1,1-bis(1,1-dimethylethyl)ester, (R)-;Fmoc-D-Gla(otbu)2-OH;N-(9-Fluorenylmethyloxycarbonyl)-gamma-carboxy-D-glutamic-acid gamma-di-tert-butyl ester;
Density: 1.217 g/cm3
Boiling Point: 695.328 °C at 760 mmHg
Flash Point: 374.321 °C
PSA: 128.23000
LogP: 5.05890
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Specification

The systematic name of Fmoc-D-Gla(otbu)2-OH is (2R)-5-tert-Butoxy-4-(tert-butoxycarbonyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid . With the CAS registry number 111662-65-8, it is also named as N-(9-Fluorenylmethyloxycarbonyl)-gamma-carboxy-D-glutamic-acid gamma-di-tert-butyl ester. The product should be stored at -15 °C. In addition, its molecular formula is C29H35NO8 and its molecular weight is 525.59. 

The other characteristics of Fmoc-D-Gla(otbu)2-OH can be summarized as: (1)ACD/LogP: 5.95; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 391; (6)ACD/BCF (pH 7.4): 21; (7)ACD/KOC (pH 5.5): 529; (8)ACD/KOC (pH 7.4): 28; (9)H bond acceptors: 9; (10)H bond donors: 2; (11)Freely Rotating Bonds: 13; (12)Polar Surface Area: 128.23 Å2; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 138.315 cm3; (15)Molar Volume: 431.737 cm3; (16)Polarizability: 54.832×10-24cm3; (17)Surface Tension: 48.064 dyne/cm; (18)Density: 1.217 g/cm3; (19)Flash Point: 374.321 °C; (20)Enthalpy of Vaporization: 106.953 kJ/mol; (21)Boiling Point: 695.328 °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(OC(C)(C)C)C(C(=O)OC(C)(C)C)C[C@H](C(=O)O)NC(=O)OCC3c1ccccc1c2c3cccc2
(2)InChI:InChI=1/C29H35NO8/c1-28(2,3)37-25(33)21(26(34)38-29(4,5)6)15-23(24(31)32)30-27(35)36-16-22-19-13-9-7-11-17(19)18-12-8-10-14-20(18)22/h7-14,21-23H,15-16H2,1-6H3,(H,30,35)(H,31,32)/t23-/m1/s1
(3)InChIKey:XJRUHYXXHXECDI-HSZRJFAPBR
(4)Std. InChI:InChI=1S/C29H35NO8/c1-28(2,3)37-25(33)21(26(34)38-29(4,5)6)15-23(24(31)32)30-27(35)36-16-22-19-13-9-7-11-17(19)18-12-8-10-14-20(18)22/h7-14,21-23H,15-16H2,1-6H3,(H,30,35)(H,31,32)/t23-/m1/s1
(5)Std. InChIKey:XJRUHYXXHXECDI-HSZRJFAPSA-N