7536-58-5

Boc-L-aspartic acid 4-benzyl ester(7536-58-5) MS

Product NameBoc-L-aspartic acid 4-benzyl ester

Molecular FormulaC16H21NO6

Molecular Weight323.34

InChIInChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1

InChIKey SOHLZANWVLCPHK-LBPRGKRZSA-N

SmilesC(O)(=O)[C@H](CC(OCC1=CC=CC=C1)=O)NC(OC(C)(C)C)=O

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Boc-L-aspartic acid 4-benzyl ester(7536-58-5) MS
Mass

MS2015-05141CW      
N-tert-butoxycarbonyl-L-aspartic acid beta-benzyl ester
C16H21NO6           (Mass of molecular ion:    323)

   Source Temperature: 250 °C
   Sample Temperature:  20 °C
   Direct, 70 eV

      27.0       1.1
      28.0       1.4
      29.0       2.7
      39.0       2.8
      41.0       7.8
      42.0       1.0
      43.0       3.9
      44.0       2.7
      51.0       1.4
      55.0       1.0
      56.0       2.5
      57.0      41.8
      58.0       1.9
      59.0       5.0
      65.0       5.1
      70.0       2.6
      74.0       1.4
      77.0       2.7
      79.0       3.3
      87.0       1.3
      88.0       4.3
      89.0       6.5
      90.0       4.0
      91.0     100.0
      92.0       8.6
     105.0       1.2
     107.0      13.3
     108.0      21.7
     109.0       1.7
     114.0       1.6
     132.0      11.2
     133.0       2.6
     160.0       3.3
     162.0       3.0
     178.0      30.4
     179.0       3.5
     222.0       9.4
     223.0       6.3
     224.0       1.6
     267.0      10.8
     268.0       1.9
     278.0       1.9

in DMSO-d6

400 MHz in CDCl3

Boc-L-aspartic acid 4-benzyl ester(7536-58-5) MS

¹H NMR	399.65 MHz
C₁₆ H₂₁ N O₆	0.038 g : 0.5 ml CDCl₃
N-tert-butoxycarbonyl-L-aspartic acid beta-benzyl ester

    Assign.     Shift(ppm)

      A            10.3
      B             7.34
      C             5.564
      D     *1      5.147
      E     *1      5.129
      F             4.640
      G     *2      3.079
      J     *2      2.904
      K             1.441

     Hz     ppm     Int.

   2941.89   7.362     35
   2940.22   7.357     53
   2938.69   7.354     46
   2934.88   7.344    207
   2932.43   7.338    264
   2928.16   7.327     56
   2925.42   7.320     45
   2924.96   7.319     44
   2055.36   5.143    105
   2051.54   5.134    137
   2039.18   5.103     21
   1168.67   2.925     34
   1163.79   2.913     35
    576.17   1.442   1000

in CDCl3

in DMSO-d6