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| CAS No.: | 112883-39-3 |
|---|---|
| Name: | Fmoc-D-Aspartic acid beta-tert-butyl ester |
| Molecular Structure: | |
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| Formula: | C23H25NO6 |
| Molecular Weight: | 411.455 |
| Synonyms: | Fmoc-d-asp(obut)-oh;Fmoc-D-Asp(OBut);N-(9-Fluorenylmethyloxycarbonyl)-D-aspartic acid 4-tert-butyl ester; |
| Density: | 1.251 g/cm3 |
| Melting Point: | 98-101°C |
| Boiling Point: | 620.8 °C at 760 mmHg |
| Flash Point: | 329.3 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: | N |
| Risk Codes: | 50/53 |
| Safety: | 60-61 |
| PSA: | 101.93000 |
| LogP: | 4.10100 |
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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