(S)-3-Cbz-aminobutylamine (168828-15-7)

The (S)-3-Cbz-aminobutylamine, with the CAS registry number 168828-15-7, is also known as Benzyl [(2S)-4-aminobutan-2-yl]carbamate and Carbamic acid,N-[(1S)-3-amino-1-methylpropyl]-, phenylmethyl ester. This chemical's molecular formula is C₁₂H₁₈N₂O₂ and molecular weight is 222.28. What's more, its systematic name is called benzyl N-[(1S)-3-Amino-1-methyl-propyl]carbamate.

Physical properties about (S)-3-Cbz-aminobutylamine are: (1) ACD/LogP: 1.75; (2) # of Rule of 5 Violations: 0; (3) ACD/BCF (pH 5.5): 1; (4) ACD/BCF (pH 7.4): 1; (5) ACD/KOC (pH 5.5): 1; (6) ACD/KOC (pH 7.4): 1; (7) #H bond acceptors: 4; (8) #H bond donors: 3; (9) #Freely Rotating Bonds: 7; (10) Polar Surface Area: 64.35 Å²; (11) Index of Refraction: 1.53; (12) Molar Refractivity: 63.197 cm³; (13) Molar Volume: 204.63 cm³; (14) Surface Tension: 42.383 dyne/cm; (15) Density: 1.086 g/cm³; (16) Flash Point: 179.846 °C; (17) Enthalpy of Vaporization: 62.107 kJ/mol; (18) Boiling Point: 373.764 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: C[C@@H](CCN)NC(=O)OCc1ccccc1
(2) InChI: InChI=1/C12H18N2O2/c1-10(7-8-13)14-12(15)16-9-11-5-3-2-4-6-11/h2-6,10H,7-9,13H2,1H3,(H,14,15)/t10-/m0/s1 
(3) InChIKey: WOKDIYCOYIKOQP-JTQLQIEIBJ