Fmoc-N-methyl-L-aspartic acid 4-tert-butyl ester

The L-Aspartic acid,N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-, 4-(1,1-dimethylethyl) ester, with the CAS registry number 152548-66-8, is also known as Fmoc-N-Me-Asp(OtBu)-OH. It belongs to the product categories of Protected Amino Acid & Peptides; Aspartic Acid [Asp, D]; N-Methyl Amino Acids; Fmoc-Amino Acid Series. This chemical's molecular formula is C₂₄H₂₇NO₆ and molecular weight is 425.47. What's more, its systematic name is called (2S)-4-tert-Butoxy-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-4-oxobutanoic acid. It is white to off-white crystalline powder.

Physical properties about L-Aspartic acid,N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-, 4-(1,1-dimethylethyl) ester are: (1)ACD/LogP: 5.65; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.29; (4)ACD/LogD (pH 7.4): 2.01; (5)ACD/BCF (pH 5.5): 50.4; (6)ACD/BCF (pH 7.4): 2.68; (7)ACD/KOC (pH 5.5): 122.65; (8)ACD/KOC (pH 7.4): 6.52; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 82.14 Å²; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 113.57 cm³; (15)Molar Volume: 343.7 cm³; (16)Surface Tension: 50.9 dyne/cm; (17)Density: 1.237 g/cm³; (18)Flash Point: 315.9 °C; (19)Enthalpy of Vaporization: 93.74 kJ/mol; (20)Boiling Point: 598.7 °C at 760 mmHg; (21) Vapour Pressure: 3.52E-15 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)C[C@@H](C(=O)O)N(C(=O)OCC3c1ccccc1c2c3cccc2)C
(2) InChI: InChI=1/C24H27NO6/c1-24(2,3)31-21(26)13-20(22(27)28)25(4)23(29)30-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,13-14H2,1-4H3,(H,27,28)/t20-/m0/s1
(3) InChIKey: CYWWLVIEAOUXGW-FQEVSTJZBI