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

The IUPAC name of Boc-3-(2-pyridyl)-L-alanine is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid. With the CAS registry number 71239-85-5, it is also named as Boc-3-(2-pyridyl)-Ala-OH. The product's categories are Amino Acids; Phenylalanine Analogs and other Aromatic Alpha Amino Acids; A-Amino. Besides, it is off-white to beige powder, which should be stored in sealed containers in a cool, dry place at 0-5 °C away from oxidizing agents. In addition, its molecular formula is C₁₃H₁₈N₂O₄ and molecular weight is 266.29.

The other characteristics of Boc-3-(2-pyridyl)-L-alanine can be summarized as: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.9; (4)ACD/LogD (pH 7.4): -2.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 68.73 Å²; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 68.54 cm³; (15)Molar Volume: 221.8 cm³; (16)Polarizability: 27.17×10^-24cm³; (17)Surface Tension: 47.9 dyne/cm; (18)Density: 1.2 g/cm³; (19)Flash Point: 218 °C; (20)alpha: -16.5 °(c=1% in methanol); (21)Enthalpy of Vaporization: 73.09 kJ/mol; (22)Boiling Point: 436.9 °C at 760 mmHg; (23)Vapour Pressure: 2.09E-08 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing.

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)Cc1ncccc1
(2)InChI: InChI=1/C13H18N2O4/c1-13(2,3)19-12(18)15-10(11(16)17)8-9-6-4-5-7-14-9/h4-7,10H,8H2,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1
(3)InChIKey: KMODKKCXWFNEIK-JTQLQIEIBJ
(4)Std. InChI: InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-10(11(16)17)8-9-6-4-5-7-14-9/h4-7,10H,8H2,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1
(5)Std. InChIKey: KMODKKCXWFNEIK-JTQLQIEISA-N