5123-55-7

N-PHTHALOYL-L-PHENYLALANINE(5123-55-7) IR2

Molecular FormulaC17H13NO4

Molecular Weight295.29

InChIInChI=1/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22)/t14-/s3

InChIKey VAYRSTHMTWUHGE-WDHUHKLTNA-N

SmilesN1(C(=O)C2C=CC=CC=2C1=O)[C@H](C(=O)O)CC1C=CC=CC=1 |&1:11,r|

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N-PHTHALOYL-L-PHENYLALANINE(5123-55-7) IR2
Mass

MS-IW-7214          
(S)-3-phenyl-2-phthalimidopropionic acid
C17H13NO4           (Mass of molecular ion:    295)

   Source Temperature: 180 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      17.0       1.4
      18.0       7.1
      28.0       1.5
      39.0       1.0
      50.0       2.4
      51.0       2.0
      65.0       3.4
      75.0       1.6
      76.0       7.0
      77.0       8.0
      78.0       1.2
      91.0      18.9
      92.0       1.8
     102.0       4.8
     103.0       7.6
     104.0       6.9
     105.0       2.5
     117.0       1.0
     120.0       1.2
     125.0       3.4
     130.0      11.3
     131.0       3.2
     132.0       1.1
     147.0      37.5
     148.0     100.0
     149.0      10.9
     160.0       2.1
     204.0       5.2
     205.0       1.2
     232.0       6.0
     233.0       1.1
     249.0       6.8
     250.0       4.9
     251.0       2.9
     295.0       7.7
     296.0       1.6

400 MHz in DMSO-d6

N-PHTHALOYL-L-PHENYLALANINE(5123-55-7) IR2

¹H NMR	399.65 MHz
C₁₇ H₁₃ N O₄	0.041 g : 0.5 ml DMSO-d₆
(S)-3-phenyl-2-phthalimidopropionic acid

    Assign.     Shift(ppm)

      A            13.
      B             7.84
      C             7.17
      D             7.12
      E             5.157
      F     *1      3.512
      G     *1      3.381

     Hz     ppm     Int.

   3143.72   7.867     35
   3142.87   7.865     40
   3141.58   7.861     32
   3139.45   7.856     59
   3137.95   7.852    130
   3135.81   7.847    346
   3134.96   7.845    511
   3134.10   7.843    708
   3133.04   7.840    697
   3132.18   7.838    460
   3129.19   7.830    108
   3127.91   7.827     52
   3125.56   7.821     32
   3124.27   7.818     44
   3123.42   7.816     36
   2879.39   7.205     30
   2871.91   7.187    252
   2871.06   7.184    244
   2869.35   7.180    297
   2866.14   7.172   1000
   2862.51   7.163     69
   2860.80   7.159     77
   2852.04   7.137     70
   2849.48   7.130     71
   2848.41   7.128     59
   2846.70   7.123     52
   2844.99   7.119     58
   2843.49   7.115     72
   2841.78   7.111     48
   2839.43   7.105     33
   2837.72   7.101     37
   2069.53   5.179     97
   2064.83   5.167    114
   2057.99   5.150    131
   2053.08   5.138    105
   1414.59   3.540     63
   1409.67   3.528     68
   1400.49   3.505    102
   1395.57   3.492     93
   1362.88   3.411    117
   1351.12   3.381    117
   1348.77   3.375     82
   1337.02   3.346     74

in DMSO-d6