L-Phenylalanine,2,4-dichloro-N-[(1,1-dimethylethoxy)carbonyl]- (114873-04-0)

The L-Phenylalanine,2,4-dichloro-N-[(1,1-dimethylethoxy)carbonyl]-, with the CAS registry number 114873-04-0, is also known as (S)-Boc-2,4-Dichlorophenylalanine. 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-(2,4-Dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid and systematic name is called N-(tert-Butoxycarbonyl)-2,4-dichloro-L-phenylalanine. In addition, it is white powder.

Physical properties about L-Phenylalanine,2,4-dichloro-N-[(1,1-dimethylethoxy)carbonyl]- are: (1) ACD/LogP: 4.17; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2; (4) ACD/LogD (pH 7.4): 0.59; (5) ACD/BCF (pH 5.5): 5.93; (6) ACD/BCF (pH 7.4): 1; (7) 9ACD/KOC (pH 5.5): 30.19; (8) ACD/KOC (pH 7.4): 1.15; (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: 241.8 °C; (19) Enthalpy of Vaporization: 77.93 kJ/mol; (20) Boiling Point: 476.1 °C at 760 mmHg; (21) Vapour Pressure: 7.13E-10 mmHg at 25 °C; (22) Melting Point: 133-137 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable gloves and eye/face protection. In addition, in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cc(Cl)ccc1C[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)6-8-4-5-9(15)7-10(8)16/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
(3) InChIKey: KSDWBXFRQWMWHO-NSHDSACABL