Phenylalanine,4-(1,1-dimethylethyl)- (98708-80-6)

The DL-4-tert-Butylphenylalanine, with the CAS registry number 98708-80-6, has the systematic name of 4-tert-butyl-L-phenylalanine. And it is also called L-4-tert-butyl-phenylalanine. The molecular formula of the chemical is C₁₃H₁₉NO₂.

The characteristics of DL-4-tert-Butylphenylalanine are as followings: (1)ACD/LogP: 2.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.3; (4)ACD/LogD (pH 7.4): 0.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.52; (8)ACD/KOC (pH 7.4): 2.49; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 63.88 cm³; (15)Molar Volume: 204.1 cm³; (16)Polarizability: 25.32×10^-24cm³; (17)Surface Tension: 42 dyne/cm; (18)Density: 1.084 g/cm³; (19)Flash Point: 164 °C; (20)Enthalpy of Vaporization: 62.45 kJ/mol; (21)Boiling Point: 347.5 °C at 760 mmHg; (22)Vapour Pressure: 2.02E-05 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)[C@@H](N)Cc1ccc(cc1)C(C)(C)C
(2)InChI: InChI=1/C13H19NO2/c1-13(2,3)10-6-4-9(5-7-10)8-11(14)12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)/t11-/m0/s1
(3)InChIKey: CSJZKSXYLTYFPU-NSHDSACABG