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N-Acetyl-L-tryptophan ethyl ester
N-Acetyl-L-tryptophan ethyl ester ID: API-45628
CAS:2382-80-1
Supplier:APIchem

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SMILES:O(C(=O)[C@@H](N(C)C=O)Cc1c2c([nH]c1)cccc2)CC	ChemMol.com
FORMULA: C15H18N2O3
MASS: 274.3150
EXACT MASS: 274.1317424
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   O   3    2.6457     4.0000     0.0000 
   N   4    2.0000     2.6458     1.7320     0.0000 
   N   5    3.6854     1.9642     5.6654     4.0465     0.0000 
   C   6    2.6458     2.0000     3.4642     1.7321     2.5788     0.0000 
   C   7    1.7321     1.7320     2.6458     1.0001     3.0518     1.0000 
   C   8    3.0000     1.7320     4.3589     2.6458     1.6095     1.0000 
   C   9    3.9901     2.6031     5.2388     3.5072     1.6118     1.7763 
   C  10    4.3322     2.7036     5.9651     4.2573     0.9942     2.5818 
   C  11    2.7491     1.0956     4.6765     3.0842     0.9941     1.7763 
   C  12    1.0000     1.0000     3.0000     1.7321     2.8139     1.7321 
   C  13    4.7666     3.5355     5.6142     3.9113     2.5577     2.2532 
   C  14    5.3305     3.6832     6.9133     5.1910     1.8228     3.4782 
   C  15    3.0000     3.4641     2.0000     1.0000     4.5574     2.0001 
   C  16    5.6892     4.3309     6.6129     4.9112     2.9792     3.2418 
   C  17    5.9342     4.3920     7.2019     5.4721     2.6956     3.7443 
   C  18    1.7320     3.0000     1.0000     1.0000     4.6944     2.6458 
   C  19    1.0000     2.0000     3.4641     3.0001     3.8968     3.4641 
   C  20    1.7320     3.0000     3.6055     3.6055     4.8836     4.3589 
   H  21    2.8113     2.5068     3.1021     1.4156     3.1929     0.6200 
   H  22    3.2657     2.5069     3.8917     2.1829     2.6647     0.6200 
   H  23    2.2900     2.2901     2.6009     0.8743     3.3442     0.8743 
   H  24    2.2418     0.5168     4.4040     2.9388     1.4479     1.9693 
   H  25    3.9322     2.2071     6.0920     4.5302     0.6200     3.1515 
   H  26    4.7519     3.7140     5.3008     3.6485     3.0272     2.1272 
   H  27    5.6395     3.9397     7.3799     5.6729     1.9872     3.9873 
   H  28    3.0634     3.8121     1.4956     1.1765     5.0703     2.5558 
   H  29    3.6200     4.0130     2.3716     1.6199     4.9497     2.3716 
   H  30    3.0634     3.1995     2.5558     1.1766     4.0743     1.4956 
   H  31    6.1812     4.8918     6.9196     5.2538     3.5979     3.6503 
   H  32    6.5436     4.9793     7.8143     6.0858     3.2152     4.3602 
   H  33    1.2346     2.7431     1.4158     1.4158     4.5756     2.8293 
   H  34    1.0813     1.4332     3.7221     2.9561     3.2871     3.1022 
   H  35    1.5968     2.1943     4.0761     3.5889     3.9408     3.8917 
   H  36    2.1115     3.0634     4.2047     4.0751     4.8327     4.6403 
   H  37    2.2901     3.6200     3.8242     4.0601     5.4978     4.9340 
   H  38    1.5200     3.0634     3.0148     3.1880     5.0113     4.1518 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.6707     0.9941     0.0000 
   C  10    3.3250     1.6117     1.0000     0.0000 
   C  11    2.0844     0.9940     1.6095     1.6095     0.0000 
   C  12    1.0000     2.0000     2.9905     3.3731     1.8351     0.0000 
   C  13    3.2470     1.8228     1.0000     1.7320     2.5962     3.7755 
   C  14    4.2882     2.5576     1.7320     1.0000     2.5962     4.3730 
   C  15    1.7321     3.0000     3.6729     4.5610     3.6729     2.6458 
   C  16    4.2280     2.6956     1.7320     2.0000     3.3000     4.6904 
   C  17    4.6689     2.9792     2.0000     1.7320     3.3000     4.9431 
   C  18    1.7321     3.4641     4.3906     5.0512     3.7016     2.0000 
   C  19    2.6458     3.6055     4.5531     4.6999     3.0951     1.7320 
   C  20    3.4641     4.5825     5.5415     5.6990     4.0950     2.6457 
   H  21    1.0812     1.5968     2.2459     3.1295     2.3930     2.0295 
   H  22    1.5967     1.0813     1.4887     2.4293     2.0449     2.3452 
   H  23    0.6200     1.8397     2.6486     3.4440     2.4404     1.6200 
   H  24    1.9633     1.4478     2.2073     2.2073     0.6200     1.4314 
   H  25    3.5301     2.2072     2.2101     1.4479     1.4479     3.1514 
   H  26    3.1201     1.9872     1.4158     2.2901     2.8922     3.7908 
   H  27    4.7376     3.0271     2.2901     1.4158     2.8922     4.7177 
   H  28    2.1115     3.5505     4.2686     5.1344     4.1501     2.9083 
   H  29    2.2901     3.3532     3.9028     4.8443     4.1182     3.2380 
   H  30    1.5201     2.4825     3.0866     4.0014     3.2442     2.5121 
   H  31    4.6491     3.2152     2.2900     2.6199     3.8842     5.1882 
   H  32    5.2886     3.5979     2.6199     2.2900     3.8842     5.5552 
   H  33    1.8397     3.5191     4.4905     5.0476     3.5861     1.7733 
   H  34    2.4060     3.1102     4.0260     4.1124     2.5180     1.4156 
   H  35    3.1512     3.8981     4.7973     4.8189     3.2527     2.1828 
   H  36    3.8121     4.7390     5.6603     5.7093     4.1355     2.9083 
   H  37    4.0131     5.1927     6.1562     6.3186     4.7150     3.2379 
   H  38    3.1995     4.5067     5.4906     5.7559     4.1480     2.5121 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    3.8193     5.4048     0.0000 
   C  16    1.0000     1.7320     4.7955     0.0000 
   C  17    1.7320     1.0000     5.5054     1.0000     0.0000 
   C  18    4.8748     6.0197     1.7320     5.8725     6.3815     0.0000 
   C  19    5.4251     5.6699     4.0000     6.2841     6.3913     2.6458 
   C  20    6.3951     6.6662     4.5825     7.2703     7.3911     3.0000 
   H  21    2.5121     3.9762     1.4332     3.5109     4.1324     2.4059 
   H  22    1.7284     3.2183     2.1944     2.7283     3.3360     3.1512 
   H  23    3.0408     4.3518     1.2347     4.0403     4.6011     1.8397 
   H  24    3.1774     3.1774     3.6664     3.9140     3.9140     3.4078 
   H  25    3.1227     2.0433     5.1042     3.4394     3.0069     5.1042 
   H  26    0.6200     2.6200     3.4173     1.4158     2.2901     4.6392 
   H  27    2.6200     0.6200     5.9473     2.2901     1.4158     6.4597 
   H  28    4.4388     5.9987     0.6199     5.4153     6.1210     1.5200 
   H  29    3.8923     5.6232     0.6200     4.8274     5.6159     2.2900 
   H  30    3.1998     4.8174     0.6200     4.1755     4.8907     2.1114 
   H  31    1.4157     2.2900     5.0300     0.6200     1.4158     6.2364 
   H  32    2.2900     1.4157     6.0948     1.4158     0.6200     6.9997 
   H  33    5.0823     6.0379     2.2901     6.0670     6.4901     0.6200 
   H  34    4.9321     5.0726     3.9400     5.7572     5.8179     2.8114 
   H  35    5.7176     5.7538     4.5875     6.5249     6.5408     3.2657 
   H  36    6.5618     6.6461     5.0675     7.3913     7.4289     3.5505 
   H  37    7.0008     7.2845     5.0104     7.8835     8.0110     3.3533 
   H  38    6.2856     6.7436     4.1339     7.2009     7.4052     2.4826 

              C  19      C  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   H  21    3.7220     4.5429     0.0000 
   H  22    4.0761     4.9779     0.7971     0.0000 
   H  23    3.2379     4.0130     0.5870     1.3134     0.0000 
   H  24    2.4939     3.4923     2.5445     2.3803     2.4451     0.0000 
   H  25    3.9913     4.9458     3.7703     3.2745     3.8775     1.7221 
   H  26    5.4967     6.4362     2.2338     1.5254     2.8048     3.4235 
   H  27    5.8834     6.8674     4.5143     3.7772     4.8546     3.4235 
   H  28    4.0478     4.5067     2.0228     2.8002     1.7270     4.0747 
   H  29    4.6200     5.1927     1.7576     2.4187     1.7320     4.1744 
   H  30    4.0478     4.7390     0.8859     1.5992     0.9138     3.3240 
   H  31    6.8198     7.7974     3.8388     3.0897     4.3968     4.4924 
   H  32    6.9792     7.9792     4.7361     3.9390     5.2137     4.4924 
   H  33    2.0699     2.3799     2.7170     3.3947     2.1302     3.2028 
   H  34    0.6199     1.5967     3.4440     3.6945     3.0232     1.9061 
   H  35    0.6200     1.0812     4.2097     4.4883     3.7599     2.6330 
   H  36    1.1766     0.6200     4.8916     5.2512     4.3934     3.5172 
   H  37    1.6200     0.6200     5.0842     5.5540     4.5379     4.1117 
   H  38    1.1766     0.6199     4.2565     4.7701     3.6980     3.5764 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.6200     0.0000 
   H  27    2.0176     3.2400     0.0000 
   H  28    5.5948     4.0349     6.5312     0.0000 
   H  29    5.5214     3.4159     6.1928     0.8768     0.0000 
   H  30    4.6446     2.8005     5.3714     1.2400     0.8768     0.0000 
   H  31    4.0585     1.6199     2.8059     5.6452     4.9877     4.4159 
   H  32    3.4575     2.8059     1.6199     6.7124     6.1821     5.4777 
   H  33    4.9242     4.9153     6.4324     2.1343     2.8736     2.5890 
   H  34    3.3714     5.0512     5.2718     4.0822     4.5535     3.8924 
   H  35    3.9380     5.8469     5.9041     4.6575     5.2069     4.6007 
   H  36    4.8169     6.6585     6.7927     5.0373     5.6842     5.1724 
   H  37    5.5456     7.0271     7.4796     4.8733     5.6083     5.2181 
   H  38    5.1467     6.2676     6.9965     4.0019     4.7316     4.3511 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.6200     0.0000 
   H  33    6.4765     7.1100     0.0000 
   H  34    6.3089     6.3985     2.3069     0.0000 
   H  35    7.0851     7.1088     2.6882     0.7970     0.0000 
   H  36    7.9427     7.9993     2.9333     1.6343     0.8924     0.0000 
   H  37    8.4062     8.5992     2.7430     2.2128     1.6309     0.8768 
   H  38    7.6995     8.0072     1.8690     1.7880     1.5200     1.2400 

              H  37      H  38
              ----------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4636150626
   O   2   -0.2487267337
   O   3   -0.2793042724
   N   4   -0.2933581247
   N   5   -0.3603663285
   C   6    0.0033794356
   C   7    0.1264132707
   C   8   -0.0200694017
   C   9    0.0028923974
   C  10    0.0467308755
   C  11    0.0059798440
   C  12    0.3281389760
   C  13   -0.0523253793
   C  14   -0.0377908147
   C  15    0.0037689215
   C  16   -0.0610664254
   C  17   -0.0597838308
   C  18    0.2029382484
   C  19    0.0897098814
   C  20   -0.0305876014
   H  21    0.0337225208
   H  22    0.0337225208
   H  23    0.0619493326
   H  24    0.0809746524
   H  25    0.1653428483
   H  26    0.0624170484
   H  27    0.0638210581
   H  28    0.0428601841
   H  29    0.0428601841
   H  30    0.0428601841
   H  31    0.0617775400
   H  32    0.0618219610
   H  33    0.1253384975
   H  34    0.0694463520
   H  35    0.0694463520
   H  36    0.0262269628
   H  37    0.0262269628
   H  38    0.0262269628


BOND ANGLES
  12    1   19   C2   O3   C3    119.990
   7    4   15   C3  Nam   C3    120.001
   7    4   18   C3  Nam   C2    120.000
  15    4   18   C3  Nam   C2    119.999
  10    5   11  Car  Nar  Car    108.094
  10    5   25  Car  Nar   HC    125.952
  11    5   25  Car  Nar   HC    125.953
   7    6    8   C3   C3  Car    119.996
   7    6   21   C3   C3   HC     79.995
   7    6   22   C3   C3   HC    159.996
   8    6   21  Car   C3   HC    160.009
   8    6   22  Car   C3   HC     80.008
  21    6   22   HC   C3   HC     80.001
   4    7    6  Nam   C3   C3    120.000
   4    7   12  Nam   C3   C2    119.997
   4    7   23  Nam   C3   HC     59.994
   6    7   12   C3   C3   C2    120.003
   6    7   23   C3   C3   HC     60.005
  12    7   23   C2   C3   HC    179.974
   6    8    9   C3  Car  Car    125.944
   6    8   11   C3  Car  Car    125.953
   9    8   11  Car  Car  Car    108.103
   8    9   10  Car  Car  Car    107.848
   8    9   13  Car  Car  Car    132.151
  10    9   13  Car  Car  Car    120.001
   5   10    9  Nar  Car  Car    107.854
   5   10   14  Nar  Car  Car    132.146
   9   10   14  Car  Car  Car    120.001
   5   11    8  Nar  Car  Car    108.101
   5   11   24  Nar  Car   HC    125.948
   8   11   24  Car  Car   HC    125.951
   1   12    2   O3   C2   O2    120.007
   1   12    7   O3   C2   C3    119.998
   2   12    7   O2   C2   C3    119.995
   9   13   16  Car  Car  Car    119.999
   9   13   26  Car  Car   HC    120.001
  16   13   26  Car  Car   HC    120.001
  10   14   17  Car  Car  Car    119.999
  10   14   27  Car  Car   HC    120.001
  17   14   27  Car  Car   HC    120.001
   4   15   28  Nam   C3   HC     90.002
   4   15   29  Nam   C3   HC    179.974
   4   15   30  Nam   C3   HC     89.998
  28   15   29   HC   C3   HC     90.007
  28   15   30   HC   C3   HC    179.974
  29   15   30   HC   C3   HC     89.994
  13   16   17  Car  Car  Car    120.001
  13   16   31  Car  Car   HC    119.998
  17   16   31  Car  Car   HC    120.002
  14   17   16  Car  Car  Car    120.001
  14   17   32  Car  Car   HC    119.998
  16   17   32  Car  Car   HC    120.002
   3   18    4   O2   C2  Nam    120.001
   3   18   33   O2   C2   HC    119.997
   4   18   33  Nam   C2   HC    120.001
   1   19   20   O3   C3   C3    119.990
   1   19   34   O3   C3   HC     80.005
   1   19   35   O3   C3   HC    160.011
  20   19   34   C3   C3   HC    160.005
  20   19   35   C3   C3   HC     79.999
  34   19   35   HC   C3   HC     80.006
  19   20   36   C3   C3   HC     89.999
  19   20   37   C3   C3   HC    179.974
  19   20   38   C3   C3   HC     90.008
  36   20   37   HC   C3   HC     89.991
  36   20   38   HC   C3   HC    179.974
  37   20   38   HC   C3   HC     90.002


TORSION ANGLES
  19    1   12    2      0.026
  19    1   12    7    179.974
  12    1   19   20    179.974
  12    1   19   34      0.026
  12    1   19   35      0.026
   6    7    4   15      0.026
   6    7    4   18    179.974
  12    7    4   15    179.974
  12    7    4   18      0.026
  23    7    4   15      0.026
  23    7    4   18    179.974
   7    4   15   28    179.974
   7    4   15   29      0.026
   7    4   15   30      0.026
  18    4   15   28      0.026
  18    4   15   29    179.974
  18    4   15   30    179.974
   7    4   18    3    179.974
   7    4   18   33      0.026
  15    4   18    3      0.026
  15    4   18   33    179.974
  11    5   10    9      0.026
  11    5   10   14    179.974
  25    5   10    9    179.974
  25    5   10   14      0.026
  10    5   11    8      0.026
  10    5   11   24    179.974
  25    5   11    8    179.974
  25    5   11   24      0.026
   8    6    7    4    179.974
   8    6    7   12      0.026
   8    6    7   23    179.974
  21    6    7    4      0.026
  21    6    7   12    179.974
  21    6    7   23      0.026
  22    6    7    4      0.026
  22    6    7   12    179.974
  22    6    7   23      0.026
   7    6    8    9    179.974
   7    6    8   11      0.026
  21    6    8    9      0.026
  21    6    8   11    179.974
  22    6    8    9      0.026
  22    6    8   11    179.974
   4    7   12    1      0.026
   4    7   12    2    179.974
   6    7   12    1    179.974
   6    7   12    2      0.026
  23    7   12    1      0.026
  23    7   12    2    179.974
   6    8    9   10    179.974
   6    8    9   13      0.026
  11    8    9   10      0.026
  11    8    9   13    179.974
   6    8   11    5    179.974
   6    8   11   24      0.026
   9    8   11    5      0.026
   9    8   11   24    179.974
   8    9   10    5      0.026
   8    9   10   14    179.974
  13    9   10    5    179.974
  13    9   10   14      0.026
   8    9   13   16    179.974
   8    9   13   26      0.026
  10    9   13   16      0.026
  10    9   13   26    179.974
   5   10   14   17    179.974
   5   10   14   27      0.026
   9   10   14   17      0.026
   9   10   14   27    179.974
   9   13   16   17      0.026
   9   13   16   31    179.974
  26   13   16   17    179.974
  26   13   16   31      0.026
  10   14   17   16      0.026
  10   14   17   32    179.974
  27   14   17   16    179.974
  27   14   17   32      0.026
  13   16   17   14      0.026
  13   16   17   32    179.974
  31   16   17   14    179.974
  31   16   17   32      0.026
   1   19   20   36    179.974
   1   19   20   37    179.974
   1   19   20   38      0.026
  34   19   20   36      0.026
  34   19   20   37      0.026
  34   19   20   38    179.974
  35   19   20   36      0.026
  35   19   20   37      0.026
  35   19   20   38    179.974


CHIRAL ATOMS
  35   19   20   38    179.974