L-Phenylalanine,2-cyano-N-[(1,1-dimethylethoxy)carbonyl]- (216312-53-7)

The L-Phenylalanine,2-cyano-N-[(1,1-dimethylethoxy)carbonyl]-, with the CAS registry number 216312-53-7, is also known as Boc-L-2-cyanophenylalanine. It belongs to the product categories of Amino Acids; Phenylalanine Analogs and Other Aromatic Alpha Amino Acids; Amino Acid Derivatives and A-amino. This chemical's molecular formula is C₁₅H₁₈N₂O₄ and molecular weight is 290.31. What's more, its IUPAC name is (2S)-3-(2-Cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid and systematic name is called N-(tert-Butoxycarbonyl)-2-cyano-D-phenylalanine.

Physical properties about L-Phenylalanine,2-cyano-N-[(1,1-dimethylethoxy)carbonyl]- are: (1) ACD/LogP: 2.40; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.18; (4) ACD/LogD (pH 7.4): -1.2; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 2.88; (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: 79.63 Å²; (13) Index of Refraction: 1.548; (14) Molar Refractivity: 75.5 cm³; (15) Molar Volume: 237.4 cm³; (16) Surface Tension: 53.4 dyne/cm; (17) Density: 1.22 g/cm³; (18) Flash Point: 244.3 °C; (19) Enthalpy of Vaporization: 78.46 kJ/mol; (20) Boiling Point: 480.3 °C at 760 mmHg; (21) Vapour Pressure: 4.9E-10 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)Cc1ccccc1C#N
(2) InChI: InChI=1/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-6-4-5-7-11(10)9-16/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
(3) InChIKey: AJHPGXZOIAYYDW-GFCCVEGCBU