Boc-3-(2-thienyl)-L-alanine

The Boc-3-(2-thienyl)-L-alanine is an organic compound with the formula C₁₂H₁₇NO₄S. The IUPAC name of this chemical is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid. With the CAS registry number 56675-37-7, it is also named as N-tert-Butoxycarbonyl-3-(2-thienyl)-L-alanine. The product's categories are Phenylalanine analogs and other aromatic alpha amino acids; Amino Acid Derivatives. It is white to off-white crystalline powder which should be sealed in the container and stored in the cool and dry place. Besides, people should ensure that the workplace has well-ventilated equipment and should avoid contact with skin and eyes.

The other characteristics of Boc-3-(2-thienyl)-L-alanine can be summarized as: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.42; (4)ACD/LogD (pH 7.4): -0.96; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.9; (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: 84.08 Å²; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 68.84 cm³; (15)Molar Volume: 218.1 cm³; (16)Polarizability: 27.29×10^-24 cm³; (17)Surface Tension: 47.5 dyne/cm; (18)Density: 1.243 g/cm³; (19)Flash Point: 214.8 °C; (20)Enthalpy of Vaporization: 72.43 kJ/mol; (21)Boiling Point: 431.5 °C at 760 mmHg; (22)Vapour Pressure: 3.27E-08 mmHg at 25°C.

People can use the following data to convert to the molecule 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-/m0/s1
3. InChIKey:OJLISTAWQHSIHL-VIFPVBQEBJ
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-/m0/s1
5. Std. InChIKey:OJLISTAWQHSIHL-VIFPVBQESA-N