3-Thiophenepropanoicacid, a-[[(1,1-dimethylethoxy)carbonyl]amino]-,(aR)- (226880-86-0)

The CAS register number of Boc-D-3-(3-Thienyl)alanine is 226880-86-0. It also can be called as 3-Thiophenepropanoicacid, a-[[(1,1-dimethylethoxy)carbonyl]amino]-,(aR)- and the systematic name about this chemical is N-(tert-butoxycarbonyl)-3-thiophen-2-yl-D-alanine. It belongs to the following product categories, such as Amino Acids, Phenylalanine analogs and other aromatic alpha amino acids, Amino Acid Derivatives, a-amino and so on. This chemical is toxic in contact with skin and it is toxic if swallowed. When you are using it, please avoid contact with skin and eyes.

Physical properties about Boc-D-3-(3-Thienyl)alanine are: (1)ACD/LogP: 2.64; (2)ACD/LogD (pH 5.5): 0.42; (3)ACD/LogD (pH 7.4): -0.96; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.9; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 84.08Ų; (12)Index of Refraction: 1.543; (13)Molar Refractivity: 68.84 cm³; (14)Molar Volume: 218.1 cm³; (15)Polarizability: 27.29x10^-24cm³; (16)Surface Tension: 47.5 dyne/cm; (17)Enthalpy of Vaporization: 72.43 kJ/mol; (18)Boiling Point: 431.5 °C at 760 mmHg; (19)Vapour Pressure: 3.27E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1sccc1
(2)InChI: InChI=1/C12H17NO4S/c1-12(2,3)17-11(16)13-9(10(14)15)7-8-5-4-6-18-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m1/s1
(3)InChIKey: OJLISTAWQHSIHL-SECBINFHBM
(4)Std. InChI: InChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-9(10(14)15)7-8-5-4-6-18-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m1/s1
(5)Std. InChIKey: OJLISTAWQHSIHL-SECBINFHSA-N