Benzenebutanoic acid, b-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-,(bR)- (269398-80-3)

The Boc-(R)-3-Amino-4-(2-methylphenyl)butanoic acid, with CAS registry number 269398-80-3, belongs to the following product categorie: (1)3-Amino-4-phenylbutanoic Acid Analogs; (2)B-Amino. It has the systematic name of (3R)-3-[(tert-butoxycarbonyl)amino]-4-(2-methylphenyl)butanoic acid. And the chemical formula of this chemical is C₁₆H₂₃NO₄.

Physical properties about this chemical are: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.4; (4)ACD/LogD (pH 7.4): 0.61; (5)ACD/BCF (pH 5.5): 19.69; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 130.29; (8)ACD/KOC (pH 7.4): 2.14; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 79.91 cm³; (15)Molar Volume: 261.4 cm³; (16)Polarizability: 31.68×10^-24cm³; (17)Surface Tension: 42.3 dyne/cm; (18)Enthalpy of Vaporization: 75.98 kJ/mol; (19)Vapour Pressure: 2.85E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@H](Cc1ccccc1C)CC(=O)O
(2)InChI: InChI=1/C16H23NO4/c1-11-7-5-6-8-12(11)9-13(10-14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m1/s1
(3)InChIKey: USTHBHOCUVYEFP-CYBMUJFWBE
(4)Std. InChI: InChI=1S/C16H23NO4/c1-11-7-5-6-8-12(11)9-13(10-14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m1/s1
(5)Std. InChIKey: USTHBHOCUVYEFP-CYBMUJFWSA-N