Benzenepropanoic acid,4-bromo-b-[[(1,1-dimethylethoxy)carbonyl]amino]-,(bS)- (261165-06-4)

The Boc-4-Bromo-D-beta-phenylalanine, with CAS registry number 261165-06-4, belongs to the following product categories: (1)3-Amino-3-phenylpropionic Acid Analogs; (2)3-Amino-3-phenylpropanoic Acid Analogs; (3)B-Amino. Its systematic name and its IUPAC name are the same, which is (3S)-3-(4-bromophenyl)-3-[(tert-butoxycarbonyl)amino]propanoic acid. When use this chemical, avoid contact with skin and eyes.

Physical properties about this chemical are: (1)ACD/LogP: 3.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.1; (4)ACD/LogD (pH 7.4): 0.34; (5)ACD/BCF (pH 5.5): 10.71; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 76.46; (8)ACD/KOC (pH 7.4): 1.33; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 78.19 cm³; (15)Molar Volume: 245.1 cm³; (16)Polarizability: 30.99×10^-24cm³; (17)Surface Tension: 46.7 dyne/cm; (18)Enthalpy of Vaporization: 78.31 kJ/mol; (19)Vapour Pressure: 5.45E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(cc1)[C@@H](NC(=O)OC(C)(C)C)CC(=O)O
(2)InChI: InChI=1/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
(3)InChIKey: ZAMLGGRVTAXBHI-NSHDSACABB
(4)Std. InChI: InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
(5)Std. InChIKey: ZAMLGGRVTAXBHI-NSHDSACASA-N