BOC-D-2,4-DICHLOROPHENYLALANINE

The D-Phenylalanine,2,4-dichloro-N-[(1,1-dimethylethoxy)carbonyl]-, with its CAS registry number 114873-12-0, has the IUPAC name of (2R)-3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate. Besides, this chemical has the molecular foumula of C₁₄H₁₇Cl₂NO₄ and the molecular weight of 334.2. And being a kind of white to off-white powder, this chemical belongs to the product categories which include Amino Acid Derivatives. In addition, this chemical is irritant and may cause inflammation to the skin or other mucous membranes. When store it, you should keep it sealed in the cool, dry and well-ventilated place, and this chemical will not decompose if follow the using and storage specifications.

The characteristics of D-Phenylalanine,2,4-dichloro-N-[(1,1-dimethylethoxy)carbonyl]- are as follows: (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)ACD/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; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 80.24 cm³; (15)Molar Volume: 252.5 cm³; (16)Polarizability: 31.81×10^-24cm³; (17)Surface Tension: 47 dyne/cm; (18)Density: 1.323 g/cm³; (19)Flash Point: 241.8 °C; (20)Enthalpy of Vaporization: 77.93 kJ/mol; (21)Boiling Point: 476.1 °C at 760 mmHg; (22)Vapour Pressure: 7.13E-10 mmHg at 25°C; (23)Exact Mass: 332.045638; (24)MonoIsotopic Mass: 332.045638; (25)Topological Polar Surface Area: 78.5; (26)Heavy Atom Count: 21; (27)Formal Charge: -1; (28)Complexity: 378; (29)Defined Atom StereoCenter Count: 1; (30)Covalently-Bonded Unit Count: 1; (31)Feature 3D Acceptor Count: 3; (32)Feature 3D Donor Count: 1; (33)Feature 3D Anion Count: 1; (34)Feature 3D Hydrophobe Count: 1; (35)Feature 3D Ring Count: 1.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)NC(CC1=C(C=C(C=C1)Cl)Cl)C(=O)[O-]
(2)Isomeric SMILES: CC(C)(C)OC(=O)N[C@H](CC1=C(C=C(C=C1)Cl)Cl)C(=O)[O-]
(3)InChI: InChI=1S/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)/p-1/t11-/m1/s1
(4)InChIKey: KSDWBXFRQWMWHO-LLVKDONJSA-M