N-(tert-Butoxycarbonyl)-L-phenylalanine(13734-34-4) IR2

Product NameN-(tert-Butoxycarbonyl)-L-phenylalanine

Molecular FormulaC14H19NO4

Molecular Weight265.3

InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1

InChIKey ZYJPUMXJBDHSIF-NSHDSACASA-N

SmilesC(O)(=O)[C@H](CC1=CC=CC=C1)NC(OC(C)(C)C)=O

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Mass

MS-NW-6315          
N-tert-butoxycarbonyl-L-phenylalanine
C14H19NO4           (Mass of molecular ion:    265)

   Source Temperature: 180 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      27.0       2.7
      28.0       4.2
      29.0       9.4
      31.0       3.0
      39.0       5.7
      41.0      16.4
      42.0       1.1
      43.0       2.2
      44.0       1.3
      51.0       2.6
      55.0       1.7
      56.0       2.2
      57.0     100.0
      58.0       4.7
      59.0      19.8
      63.0       1.5
      65.0       6.2
      74.0       8.5
      77.0       3.2
      79.0       1.2
      87.0       1.9
      89.0       1.3
      91.0      46.7
      92.0      12.5
      93.0       1.1
     103.0       2.3
     104.0       2.4
     118.0       1.9
     119.0       1.3
     120.0      10.8
     121.0       1.0
     146.0       1.7
     147.0       3.8
     148.0      50.1
     149.0       5.3
     163.0       1.3
     164.0       8.3
     165.0       1.8
     192.0       1.8
     209.0       9.8
     210.0       1.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₄ H₁₉ N O₄	0.039 g : 0.5 ml CDCl₃
N-tert-butoxycarbonyl-L-phenylalanine

    Assign.     Shift(ppm)

      A            11.2
      B          7.29 to 7.19
      C             6.59
      D             4.99
      E             4.622
      F             4.398
      G     *1      3.19
      J     *1      3.083
      K     *1      2.908
      L             1.417
      M             1.281
     
     MIXTURE OF ISOMERS DUE TO C-N HINDERED ROTATION

     Hz     ppm     Int.

   4477.69  11.205     26
   2924.25   7.318     84
   2917.48   7.301    246
   2910.15   7.282    263
   2903.74   7.266    178
   2902.46   7.263    140
   2896.96   7.249    187
   2893.48   7.241     47
   2889.45   7.230     65
   2888.54   7.228     60
   2888.17   7.227     60
   2882.67   7.213     89
   2882.31   7.213     89
   2874.80   7.194    186
   2867.47   7.175    113
   1759.86   4.404     24
   1756.02   4.394     24
   1164.57   2.914     22
    566.35   1.418   1000
    512.13   1.282    469

in CDCl3