CAS No.112883-39-3,Fmoc-D-Aspartic acid beta-tert-butyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	112883-39-3
Name:	Fmoc-D-Aspartic acid beta-tert-butyl ester

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