Boc-3-Methyl-L-beta-phenylalanine (464930-76-5)

The Boc-3-Methyl-L-beta-phenylalanine, with the cas registry number 464930-76-5, is also known as Boc-(R)-3-Amino-3-(3-methylphenyl)propionic acid and (3R)-3-(3-Methylphenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid. Its molecular formula is C₁₅H₂₁NO₄ and formula weight is 279.33. What's more, its systematic name is called 3-[(tert-Butoxycarbonyl)amino]-3-(3-methylphenyl)propanoic acid.

Physical properties about this chemical 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 Å²; (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)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;
(4)Std. InChI: InChI=1S/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);
(5)Std. InChIKey: XICHKLMIOJEDAM-UHFFFAOYSA-N.