L-Phenylalanine,3-bromo-N-[(1,1-dimethylethoxy)carbonyl]- (82278-73-7)

The L-Phenylalanine,3-bromo-N-[(1,1-dimethylethoxy)carbonyl]-, with the CAS registry number 82278-73-7, is also known as N-tert-Butoxycarbonyl-3-bromophenyl-L-alanine. It belongs to the product categories of Amino Acids; Phenylalanine Analogs and Other Aromatic Alpha Amino Acids. This chemical's molecular formula is C₁₄H₁₈BrNO₄ and molecular weight is 344.20. What's more, its IUPAC name is (2S)-3-(3-Bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino] propanoic acid and systematic name is called 3-Bromo-N-(tert-butoxycarbonyl)-L-phenylalanine. In addition, it is off-white powder.

Physical properties about L-Phenylalanine,3-bromo-N-[(1,1-dimethylethoxy)carbonyl]- are: (1) ACD/LogP: 3.74; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.6; (4) ACD/LogD (pH 7.4): 0.16; (5) ACD/BCF (pH 5.5): 2.97; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 18.77; (8) ACD/KOC (pH 7.4): 1; (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: 1.551; (14) Molar Refractivity: 78.14 cm³; (15) Molar Volume: 244.8 cm³; (16) Surface Tension: 46.7 dyne/cm; (17) Density: 1.405 g/cm³; (18) Flash Point: 241.2 °C; (19) Enthalpy of Vaporization: 77.82 kJ/mol; (20) Boiling Point: 475.3 °C at 760 mmHg; (21) Vapour Pressure: 7.71E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cc(ccc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
(2) InChI: InChI=1/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
(3) InChIKey: FBUDYESOPLBQIR-NSHDSACABE