Benzenepropanoic acid, b-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methyl-,(bS)- (479064-96-5)

The Boc-(S)-3-Amino-3-(4-methylphenyl)propionic acid, with the CAS registry number 479064-96-5, has the systematic name of 3-[(tert-butoxycarbonyl)amino]-3-(4-methylphenyl)propanoic acid. It belongs to the following product categories: 3-Amino-3-phenylpropionic Acid Analogs; 3-Amino-3-phenylpropanoic Acid Analogs; B-Amino. And the molecular formula of the chemical is C₁₅H₂₁NO₄.

The characteristics of this chemical are as followings: ((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): 7.58; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 63.19; (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: 55.84Ų; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 75.32 cm³; (15)Molar Volume: 245.2 cm³; (16)Polarizability: 29.86×10^-24cm³; (17)Surface Tension: 43 dyne/cm; (18)Density: 1.138 g/cm³; (19)Flash Point: 219.2 °CEnthalpy of Vaporization: 73.32 kJ/mol; (20)Boiling Point: 438.8 °C at 760 mmHgVapour Pressure: 1.79E-08 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NC(c1ccc(cc1)C)CC(=O)O
(2)InChI: InChI=1/C15H21NO4/c1-10-5-7-11(8-6-10)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: MBWMIEZHOLGJBM-UHFFFAOYAP