Boc-3-Methyl-D-beta-phenylalanine (499995-75-4)

The Boc-3-Methyl-D-beta-phenylalanine, with the CAS registry number 499995-75-4, is also known as Boc-(S)-3-Amino-3-(3-methylphenyl)propionic acid and Boc-b-Phe(3-Me)-OH. This chemical's molecular formula is C₁₅H₂₁NO₄ and molecular weight is 279.33. What's more, its systematic name is called 3-[(tert-Butoxycarbonyl)amino]-3-(3-methylphenyl)propanoic acid.

Physical properties about Boc-3-Methyl-D-beta-phenylalanine are: (1) ACD/LogP: 3.18; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.87; (4) ACD/LogD (pH 7.4): 0.1; (5) ACD/BCF (pH 5.5): 7.56; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 63.06; (8) ACD/KOC (pH 7.4): 1.06; (9) #H bond acceptors: 5; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 6; (12) Polar Surface Area: 55.84 Ų; (13) Index of Refraction: 1.526; (14) Molar Refractivity: 75.32 cm³; (15) Molar Volume: 245.2 cm³; (16) Surface Tension: 43 dyne/cm; (17) Density: 1.138 g/cm³; (18) Flash Point: 217.7 °C; (19) Enthalpy of Vaporization: 73.02 kJ/mol; (20) Boiling Point: 436.3 °C at 760 mmHg; (21) Vapour Pressure: 2.2E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)NC(c1cccc(c1)C)CC(=O)
(2) InChI: InChI=1/C15H21NO4/c1-10-6-5-7-11(8-10)12(9-13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)
(3) InChIKey: XICHKLMIOJEDAM-UHFFFAOYAG