L-Phenylalanine,4-amino-N-(butoxycarbonyl)-, methyl ester (188404-33-3)

The (S)-Methyl N-(butoxycarbonyl)-4-aminophenylalaninate, with the CAS registry number 188404-33-3, has the systematic name of methyl 4-amino-N-(butoxycarbonyl)phenylalaninate. And the molecular formula of the chemical is C₁₅H₂₂N₂O₄.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 2.47; (5)ACD/BCF (pH 5.5): 40.88; (6)ACD/BCF (pH 7.4): 44.05; (7)ACD/KOC (pH 5.5): 485.03; (8)ACD/KOC (pH 7.4): 522.62; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 59.08 Å²; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 79.57 cm³; (15)Molar Volume: 256.2 cm³; (16)Polarizability: 31.54×10^-24cm³; (17)Surface Tension: 44.8 dyne/cm; (18)Density: 1.148 g/cm³; (19)Flash Point: 239.3 °C; (20)Enthalpy of Vaporization: 73.48 kJ/mol; (21)Boiling Point: 472 °C at 760 mmHg; (22)Vapour Pressure: 4.44E-09 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)C(NC(=O)OCCCC)Cc1ccc(N)cc1
(2)InChI: InChI=1/C15H22N2O4/c1-3-4-9-21-15(19)17-13(14(18)20-2)10-11-5-7-12(16)8-6-11/h5-8,13H,3-4,9-10,16H2,1-2H3,(H,17,19)
(3)InChIKey: RPGKNZIGMYPYML-UHFFFAOYAR