L-Phenylalanine,3,4-dichloro-N-[(1,1-dimethylethoxy)carbonyl]- (80741-39-5)

The L-Phenylalanine,3,4-dichloro-N-[(1,1-dimethylethoxy)carbonyl]-, with the CAS registry number 80741-39-5, is also known as Boc-L-3,4-Dichlorophe and Boc-L-Phe(3,4-diChloro)-OH. It belongs to the product categories of Amino Acids; Phenylalanine Analogs and Other Aromatic Alpha Amino Acids; Amino Acid Derivatives; Peptide and A-amino. This chemical's molecular formula is C₁₄H₁₇C_l2NO₄ and molecular weight is 334.20. What's more, its IUPAC name is (2S)-3-(3,4-Dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid and systematic name is called N-(tert-Butoxycarbonyl)-3,4-dichloro-D-phenylalanine. In addition, it is white to off-white powder.

Physical properties about L-Phenylalanine,3,4-dichloro-N-[(1,1-dimethylethoxy)carbonyl]- are: (1) ACD/LogP: 4.03; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.84; (4) ACD/LogD (pH 7.4): 0.44; (5) ACD/BCF (pH 5.5): 4.4; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 24; (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: 1.548; (14) Molar Refractivity: 80.24 cm³; (15) Molar Volume: 252.5 cm³; (16) Surface Tension: 47 dyne/cm; (17) Density: 1.323 g/cm³; (18) Flash Point: 242.9 °C; (19) Enthalpy of Vaporization: 78.17 kJ/mol; (20) Boiling Point: 478.1 °C at 760 mmHg; (21) Vapour Pressure: 6.01E-10 mmHg at 25 °C; (22) Melting Point: 120 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritat and may cause inflammation to the skin or other mucous membranes. Therefore, you should avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccc(cc1Cl)C[C@H](C(=O)O)NC(=O)OC(C)(C)C
(2) InChI: InChI=1/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1
(3) InChIKey: UGZIQCCPEDCGGN-LLVKDONJBA