The Boc-O-benzyl-L-beta-homoserine, with the cas registry number 218943-31-8, has the systematic name of (3R)-4-(benzyloxy)-3-[(tert-butoxycarbonyl)amino]butanoic acid. It is a kind of irritant chemical, and belongs to the product category of Beta amino acids. And the molecular formula of the chemical is C16H23NO5.
The characteristics of this chemical are as followings: (1)ACD/LogP: 3.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 0.29; (5)ACD/BCF (pH 5.5): 10.17; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 75.29; (8)ACD/KOC (pH 7.4): 1.29; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 65.07 Å2; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 81.46 cm3; (15)Molar Volume: 268 cm3; (16)Polarizability: 32.29×10-24cm3; (17)Surface Tension: 43.6 dyne/cm; (18)Density: 1.154 g/cm3; (19)Flash Point: 244.4 °C; (20)Enthalpy of Vaporization: 78.47 kJ/mol; (21)Boiling Point: 480.5 °C at 760 mmHg; (22)Vapour Pressure: 4.85E-10 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@@H](COCc1ccccc1)CC(=O)O
(2)InChI: InChI=1/C16H23NO5/c1-16(2,3)22-15(20)17-13(9-14(18)19)11-21-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m1/s1
(3)InChIKey: BNSXKDBZQDOLAL-CYBMUJFWBS
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