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Fmoc-D-Aspartic acid beta-tert-butyl ester

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Name

Fmoc-D-Aspartic acid beta-tert-butyl ester

EINECS N/A
CAS No. 112883-39-3 Density 1.251 g/cm3
PSA 101.93000 LogP 4.10100
Solubility N/A Melting Point 98-101°C
Formula C23H25NO6 Boiling Point 620.8 °C at 760 mmHg
Molecular Weight 411.455 Flash Point 329.3 °C
Transport Information N/A Appearance white to light yellow crystal powder
Safety 60-61 Risk Codes 50/53
Molecular Structure Molecular Structure of 112883-39-3 (Fmoc-D-Aspartic acid beta-tert-butyl ester) Hazard Symbols N
Synonyms

Fmoc-d-asp(obut)-oh;Fmoc-D-Asp(OBut);N-(9-Fluorenylmethyloxycarbonyl)-D-aspartic acid 4-tert-butyl ester;

 

Fmoc-D-Aspartic acid beta-tert-butyl ester Specification

The systematic name of Fmoc-D-Aspartic acid beta-tert-butyl ester is (2R)-4-tert-butoxy-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid. With the CAS registry number 112883-39-3, it is also named as N-(9-Fluorenylmethyloxycarbonyl)-D-aspartic acid 4-tert-butyl ester. The product's categories are Amino Acid Derivatives; Amino Acids; Aspartic acid [Asp, D]. In addition, its molecular formula is C23H25NO6 and its molecular weight is 411.45. This chemical is white to light yellow crystal powder which should be stored at RT.

The other characteristics of Fmoc-D-Aspartic acid beta-tert-butyl ester can be summarized as: (1)ACD/LogP: 5.16; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.86; (4)ACD/LogD (pH 7.4): 1.54; (5)ACD/BCF (pH 5.5): 24.7; (6)ACD/BCF (pH 7.4): 1.18; (7)ACD/KOC (pH 5.5): 76.65; (8)ACD/KOC (pH 7.4): 3.66; (9)H bond acceptors: 7; (10)H bond donors: 2; (11)Freely Rotating Bonds: 9; (12)Polar Surface Area: 82.14 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 108.81 cm3; (15)Molar Volume: 328.7 cm3; (16)Polarizability: 43.13×10-24cm3; (17)Surface Tension: 51.5 dyne/cm; (18)Density: 1.251 g/cm3; (19)Flash Point: 329.3 °C; (20)Melting Point: 98-101 °C; (21)Enthalpy of Vaporization: 96.72 kJ/mol; (22)Boiling Point: 620.8 °C at 760 mmHg; (23)Vapour Pressure: 2.83E-16 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@H](C(=O)O)NC(=O)OCC3c1ccccc1c2c3cccc2
(2)InChI:InChI=1/C23H25NO6/c1-23(2,3)30-20(25)12-19(21(26)27)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27)/t19-/m1/s1
(3)InChIKey:FODJWPHPWBKDON-LJQANCHMBJ
(4)Std. InChI:InChI=1S/C23H25NO6/c1-23(2,3)30-20(25)12-19(21(26)27)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27)/t19-/m1/s1
(5)Std. InChIKey:FODJWPHPWBKDON-LJQANCHMSA-N

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