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methyl (1R,2S)-1-amino-2-vinyl-cyclopropanecarboxylate; 4-methylbenzenesulfonic acid
methyl (1R,2S)-1-amino-2-vinyl-cyclopropanecarboxylate; 4-methylbenzenesulfonic acid ID: AN-26970
CAS:862273-27-6
Supplier:AN PharmaTech Co Ltd

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SMILES:S(=O)(=O)(O)c1ccc(cc1)C.O(C(=O)[C@]1(N)[C@@H](C1)C=C)C	11449813
FORMULA: C14H19NO5S
MASS: 313.3694
EXACT MASS: 313.0983937
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    4.9675     0.0000 
   O   3    3.8475     1.7321     0.0000 
   O   4    1.0000     4.0311     2.8477     0.0000 
   O   5    1.0000     4.7473     3.9578     1.4142     0.0000 
   O   6    1.0000     5.3679     3.9928     1.4142     2.0000     0.0000 
   N   7    6.4701     2.0000     2.6458     5.4747     6.4594     6.6334 
   C   8    5.5794     1.7320     1.7321     4.5795     5.6561     5.6806 
   C   9    5.1411     2.3941     1.5060     4.1560     5.3874     5.0831 
   C  10    6.1310     2.7320     2.3942     5.1411     6.3389     6.0824 
   C  11    4.7473     1.0000     1.0001     3.7564     4.7326     4.9675 
   C  12    4.4080     2.9093     1.4142     3.4647     4.7983     4.2234 
   C  13    4.7983     3.8982     2.3942     3.9493     5.3494     4.4080 
   C  14    4.3682     1.0001     2.0000     3.5196     3.9928     4.9214 
   C  15    1.0000     5.9247     4.8474     2.0000     1.4142     1.4142 
   C  16    3.0000     7.8711     6.8473     4.0000     3.1623     3.1623 
   C  17    1.7321     6.6733     5.4281     2.6458     2.3942     1.5060 
   C  18    1.7320     6.2527     5.4059     2.6457     1.5060     2.3942 
   C  19    2.6458     7.6131     6.4155     3.6056     3.1197     2.5036 
   C  20    2.6457     7.2472     6.3967     3.6055     2.5036     3.1196 
   C  21    4.0000     8.8532     7.8472     5.0000     4.1231     4.1231 
   H  22    4.6544     1.9290     0.9016     3.6582     4.8352     4.6848 
   H  23    6.6872     2.9046     2.8897     5.6917     6.8474     6.6745 
   H  24    6.3446     3.3214     2.7667     5.3741     6.6384     6.2000 
   H  25    3.8061     2.7584     1.0697     2.8520     4.1784     3.6760 
   H  26    6.9867     2.6199     3.1408     5.9875     7.0211     7.0946 
   H  27    6.5538     1.7732     2.8292     5.5734     6.4478     6.8068 
   H  28    5.4181     4.1762     2.8242     4.5668     5.9639     5.0142 
   H  29    4.5063     4.3028     2.6815     3.7356     5.1497     4.0117 
   H  30    3.8547     1.1767     1.4956     2.9639     3.5768     4.3501 
   H  31    4.0765     1.6200     2.3716     3.3163     3.5860     4.7304 
   H  32    4.9065     1.1767     2.5559     4.0939     4.4565     5.5033 
   H  33    1.8397     6.6092     5.2477     2.6009     2.6815     1.2564 
   H  34    1.8396     5.9054     5.2104     2.6008     1.2564     2.6814 
   H  35    3.1408     8.0890     6.8178     4.0601     3.6974     2.8388 
   H  36    3.1407     7.5248     6.7891     4.0601     2.8387     3.6973 
   H  37    4.0478     8.9839     7.8771     5.0383     4.3156     4.0180 
   H  38    4.6200     9.4640     8.4672     5.6200     4.7270     4.7270 
   H  39    4.0478     8.7646     7.8662     5.0383     4.0180     4.3156 
   H  40    1.4158     3.5562     2.5796     0.6200     1.3894     2.0194 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.9318     1.0000     0.0000 
   C  10    1.4142     1.0000     1.0000     0.0000 
   C  11    1.7320     1.0000     1.4142     1.9318     0.0000 
   C  12    2.9093     1.9318     1.0000     1.9318     1.9318     0.0000 
   C  13    3.6326     2.7320     1.7320     2.3942     2.9093     1.0000 
   C  14    3.0000     2.6458     3.1196     3.6327     1.7321     3.3859 
   C  15    7.4667     6.5794     6.1310     7.1237     5.7413     5.3718 
   C  16    9.4622     8.5793     8.1182     9.1139     7.7340     7.3286 
   C  17    8.0737     7.1406     6.5794     7.5793     6.3767     5.7292 
   C  18    7.9505     7.1237     6.7858     7.7592     6.2201     6.1086 
   C  19    9.0595     8.1330     7.5793     8.5793     7.3545     6.7268 
   C  20    8.9499     8.1182     7.7592     8.7386     7.2191     7.0527 
   C  21   10.4605     9.5793     9.1139    10.1104     8.7316     8.3147 
   H  22    2.0289     1.0312     0.6200     1.5037     0.9304     1.0312 
   H  23    1.1742     1.2648     1.5967     0.6200     2.2647     2.5500 
   H  24    1.9934     1.5967     1.2648     0.6200     2.4655     1.9767 
   H  25    3.1762     2.1764     1.4158     2.4105     1.8699     0.6201 
   H  26    0.6200     1.4157     2.1763     1.3894     2.2900     3.1762 
   H  27    0.6200     1.4158     2.4104     2.0194     1.8396     3.3410 
   H  28    3.6000     2.8015     1.8397     2.2456     3.1762     1.4158 
   H  29    4.2136     3.2837     2.2901     3.0084     3.3410     1.4158 
   H  30    3.0634     2.5121     2.7933     3.4477     1.5201     2.9088 
   H  31    3.6200     3.2380     3.6354     4.2136     2.2901     3.7853 
   H  32    3.0635     2.9084     3.5257     3.9083     2.1115     3.9034 
   H  33    7.8857     6.9273     6.2983     7.2943     6.2238     5.4040 
   H  34    7.6804     6.8991     6.6436     7.5945     5.9615     6.0398 
   H  35    9.4629     8.5173     7.9123     8.9097     7.7773     7.0238 
   H  36    9.2924     8.4943     8.1899     9.1571     7.5690     7.5239 
   H  37   10.5125     9.6038     9.0807    10.0805     8.7938     8.2408 
   H  38   11.0796    10.1992     9.7317    10.7286     9.3504     8.9276 
   H  39   10.4451     9.5948     9.1888    10.1781     8.7131     8.4336 
   H  40    5.1351     4.2945     3.9979     4.9519     3.4032     3.4335 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.3813     0.0000 
   C  15    5.6964     5.2702     0.0000 
   C  16    7.5698     7.1528     2.0000     0.0000 
   C  17    5.8893     6.0998     1.0001     1.7321     0.0000 
   C  18    6.5299     5.4807     1.0000     1.7320     1.7321     0.0000 
   C  19    6.8637     6.9929     1.7321     1.0001     1.0000     2.0000 
   C  20    7.4206     6.4600     1.7320     1.0000     2.0000     1.0000 
   C  21    8.5280     8.1152     3.0000     1.0000     2.6458     2.6457 
   H  22    1.9850     2.5541     5.6520     7.6490     6.1616     6.2614 
   H  23    2.9877     3.8686     7.6839     9.6793     8.1665     8.2895 
   H  24    2.1647     4.1906     7.3231     9.2937     7.7056     8.0157 
   H  25    1.4158     3.0608     4.7789     6.7485     5.1774     5.4975 
   H  26    3.7683     3.6200     7.9861     9.9853     8.5563     8.5036 
   H  27    4.1393     2.7431     7.5394     9.5196     8.2066     7.9516 
   H  28    0.6200     4.7624     6.3131     8.1765     6.4877     7.1498 
   H  29    0.6201     4.6791     5.3534     7.1668     5.4608     6.2329 
   H  30    3.8883     0.6200     4.7888     6.7142     5.5789     5.0808 
   H  31    4.7624     0.6200     4.9232     6.7437     5.8026     5.0425 
   H  32    4.9033     0.6201     5.7782     7.6168     6.6377     5.9186 
   H  33    5.4764     6.1179     1.4158     2.2901     0.6200     2.2901 
   H  34    6.5481     5.0808     1.4157     2.2900     2.2901     0.6200 
   H  35    7.0796     7.5082     2.2901     1.4158     1.4158     2.6200 
   H  36    7.9378     6.6902     2.2900     1.4157     2.6200     1.4158 
   H  37    8.3824     8.2950     3.0634     1.1766     2.5121     2.9083 
   H  38    9.1267     8.7161     3.6200     1.6200     3.2380     3.2380 
   H  39    8.7155     7.9797     3.0634     1.1766     2.9083     2.5121 
   H  40    4.0565     2.9639     2.3716     4.3433     3.1408     2.8292 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7321     0.0000 
   C  21    1.7321     1.7320     0.0000 
   H  22    7.1586     7.2448     8.6480     0.0000 
   H  23    9.1659     9.2757    10.6776     2.0336     0.0000 
   H  24    8.7034     8.9791    10.2833     1.8683     0.9499     0.0000 
   H  25    6.1772     6.4478     7.7391     1.1512     3.0125     2.5456 
   H  26    9.5485     9.5013    10.9850     2.4214     0.9027     1.8466 
   H  27    9.1782     8.9508    10.5125     2.3772     1.7872     2.6094 
   H  28    7.4559     8.0386     9.1299     2.2511     2.7826     1.8715 
   H  29    6.4165     7.0853     8.1065     2.4466     3.6059     2.7824 
   H  30    6.4960     6.0736     7.6911     2.1893     3.7744     3.9576 
   H  31    6.6551     6.0039     7.6875     3.0438     4.4742     4.7553 
   H  32    7.5082     6.8807     8.5632     3.0038     4.0566     4.4976 
   H  33    1.4158     2.6200     3.1408     5.9235     7.8941     7.3766 
   H  34    2.6200     1.4158     3.1407     6.0907     8.0992     7.8937 
   H  35    0.6200     2.2901     1.8397     7.5235     9.5069     8.9966 
   H  36    2.2901     0.6200     1.8396     7.6559     9.6779     9.4252 
   H  37    1.5201     2.1114     0.6200     8.6446    10.6617    10.2170 
   H  38    2.2901     2.2901     0.6200     9.2675    11.2967    10.8978 
   H  39    2.1115     1.5200     0.6200     8.6958    10.7294    10.3863 
   H  40    4.0601     3.8242     5.3371     3.4488     5.4678     5.2498 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.5329     0.0000 
   H  27    3.5217     1.0739     0.0000 
   H  28    1.9436     3.6326     4.1573     0.0000 
   H  29    1.6200     4.3753     4.6986     1.0739     0.0000 
   H  30    2.5229     3.6727     2.9283     4.3132     4.1414     0.0000 
   H  31    3.3858     4.2400     3.3533     5.1898     4.9994     0.8768 
   H  32    3.6250     3.6727     2.6913     5.2466     5.2351     1.2400 
   H  33    4.8838     8.3393     8.0631     6.0606     5.0126     5.5643 
   H  34    5.4210     8.2515     7.6380     7.1664     6.3050     4.7287 
   H  35    6.4994     9.9320     9.6112     7.6551     6.5967     6.9929 
   H  36    6.9121     9.8584     9.2575     8.5573     7.6252     6.3482 
   H  37    7.6847    11.0171    10.6006     8.9726     7.9289     7.8383 
   H  38    8.3544    11.6048    11.1288     9.7257     8.6958     8.2996 
   H  39    7.8423    10.9878    10.4605     9.3258     8.3265     7.5919 
   H  40    2.8140     5.6787     5.1763     4.6598     3.9343     2.4394 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    5.8785     6.6832     0.0000 
   H  34    4.6048     5.4807     2.8059     0.0000 
   H  35    7.1946     8.0383     1.6200     3.2400     0.0000 
   H  36    6.1974     7.0701     3.2400     1.6200     2.8059     0.0000 
   H  37    7.9015     8.7718     2.9171     3.4624     1.4245     2.3470 
   H  38    8.2793     9.1558     3.7058     3.7058     2.2901     2.2900 
   H  39    7.5188     8.3953     3.4625     2.9170     2.3470     1.4244 
   H  40    2.7194     3.5197     3.1644     2.6457     4.5539     4.2100 

              H  37      H  38      H  39      H  40
              --------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    1.2400     0.8768     0.0000 
   H  40    5.4346     5.9543     5.3107     0.0000 



ATOMIC CHARGES
   S   1    0.1095846865
   O   2   -0.4666374279
   O   3   -0.2487463599
   O   4   -0.2497751048
   O   5   -0.1420909087
   O   6   -0.1420909087
   N   7   -0.3153743117
   C   8    0.1215634951
   C   9    0.0075194172
   C  10   -0.0154123130
   C  11    0.3276165361
   C  12   -0.0856660121
   C  13   -0.1022952233
   C  14    0.0817182235
   C  15    0.1168701284
   C  16   -0.0503335254
   C  17   -0.0341509564
   C  18   -0.0341509564
   C  19   -0.0569587751
   C  20   -0.0569587751
   C  21   -0.0397073541
   H  22    0.0366808121
   H  23    0.0294845965
   H  24    0.0294845965
   H  25    0.0569798795
   H  26    0.1192259114
   H  27    0.1192259114
   H  28    0.0531838746
   H  29    0.0531838746
   H  30    0.0660881732
   H  31    0.0660881732
   H  32    0.0660881732
   H  33    0.0637365479
   H  34    0.0637365479
   H  35    0.0620765072
   H  36    0.0620765072
   H  37    0.0277532916
   H  38    0.0277532916
   H  39    0.0277532916
   H  40    0.2448764649


BOND ANGLES
   4    1    5   O3  So2   O2     90.000
   4    1    6   O3  So2   O2     90.000
   4    1   15   O3  So2  Car    179.974
   5    1    6   O2  So2   O2    179.974
   5    1   15   O2  So2  Car     90.000
   6    1   15   O2  So2  Car     90.000
  11    2   14   C2   O3   C3    119.998
   1    4   40  So2   O3   HO    120.002
   8    7   26   C3   N3   HC    119.998
   8    7   27   C3   N3   HC    120.001
  26    7   27   HC   N3   HC    120.002
   7    8    9   N3   C3   C3    150.001
   7    8   10   N3   C3   C3     90.000
   7    8   11   N3   C3   C2    119.999
   9    8   10   C3   C3   C3     60.001
   9    8   11   C3   C3   C2     90.000
  10    8   11   C3   C3   C2    150.001
   8    9   10   C3   C3   C3     59.999
   8    9   12   C3   C3   C2    150.001
   8    9   22   C3   C3   HC     75.001
  10    9   12   C3   C3   C2    149.999
  10    9   22   C3   C3   HC    135.000
  12    9   22   C2   C3   HC     75.001
   8   10    9   C3   C3   C3     59.999
   8   10   23   C3   C3   HC    100.005
   8   10   24   C3   C3   HC    159.993
   9   10   23   C3   C3   HC    160.004
   9   10   24   C3   C3   HC     99.994
  23   10   24   HC   C3   HC    100.002
   2   11    3   O3   C2   O2    119.998
   2   11    8   O3   C2   C3    120.001
   3   11    8   O2   C2   C3    120.001
   9   12   13   C3   C2   C2    120.001
   9   12   25   C3   C2   HC    120.002
  13   12   25   C2   C2   HC    119.997
  12   13   28   C2   C2   HC    120.002
  12   13   29   C2   C2   HC    119.997
  28   13   29   HC   C2   HC    120.001
   2   14   30   O3   C3   HC     90.004
   2   14   31   O3   C3   HC    179.974
   2   14   32   O3   C3   HC     90.001
  30   14   31   HC   C3   HC     90.000
  30   14   32   HC   C3   HC    179.974
  31   14   32   HC   C3   HC     89.995
   1   15   17  So2  Car  Car    119.998
   1   15   18  So2  Car  Car    120.001
  17   15   18  Car  Car  Car    120.001
  19   16   20  Car  Car  Car    120.001
  19   16   21  Car  Car   C3    119.998
  20   16   21  Car  Car   C3    120.001
  15   17   19  Car  Car  Car    119.998
  15   17   33  Car  Car   HC    120.000
  19   17   33  Car  Car   HC    120.002
  15   18   20  Car  Car  Car    120.001
  15   18   34  Car  Car   HC    119.998
  20   18   34  Car  Car   HC    120.002
  16   19   17  Car  Car  Car    119.998
  16   19   35  Car  Car   HC    120.000
  17   19   35  Car  Car   HC    120.002
  16   20   18  Car  Car  Car    120.001
  16   20   36  Car  Car   HC    119.998
  18   20   36  Car  Car   HC    120.002
  16   21   37  Car   C3   HC     90.000
  16   21   38  Car   C3   HC    179.974
  16   21   39  Car   C3   HC     90.000
  37   21   38   HC   C3   HC     90.000
  37   21   39   HC   C3   HC    179.974
  38   21   39   HC   C3   HC     90.000


TORSION ANGLES
   5    1    4   40      0.026
   6    1    4   40    179.974
  15    1    4   40    180.000
   4    1   15   17    180.000
   4    1   15   18    180.000
   5    1   15   17    179.974
   5    1   15   18      0.026
   6    1   15   17      0.026
   6    1   15   18    179.974
  14    2   11    3      0.026
  14    2   11    8    179.974
  11    2   14   30      0.026
  11    2   14   31    179.974
  11    2   14   32    179.974
   9    8    7   26      0.026
   9    8    7   27    179.974
  10    8    7   26      0.026
  10    8    7   27    179.974
  11    8    7   26    179.974
  11    8    7   27      0.026
   7    8    9   10      0.026
   7    8    9   12    179.974
   7    8    9   22    179.974
  10    8    9   10      0.026
  10    8    9   12    179.974
  10    8    9   22    179.974
  11    8    9   10    179.974
  11    8    9   12      0.026
  11    8    9   22      0.026
   7    8   10    9    179.974
   7    8   10   23      0.026
   7    8   10   24    179.974
   9    8   10    9      0.026
   9    8   10   23    179.974
   9    8   10   24      0.026
  11    8   10    9      0.026
  11    8   10   23    179.974
  11    8   10   24      0.026
   7    8   11    2      0.026
   7    8   11    3    179.974
   9    8   11    2    179.974
   9    8   11    3      0.026
  10    8   11    2    179.974
  10    8   11    3      0.026
   8    9   10    8      0.026
   8    9   10   23      0.026
   8    9   10   24    179.974
  12    9   10    8    179.974
  12    9   10   23    179.974
  12    9   10   24      0.026
  22    9   10    8      0.026
  22    9   10   23      0.026
  22    9   10   24    179.974
   8    9   12   13    179.974
   8    9   12   25      0.026
  10    9   12   13      0.026
  10    9   12   25    179.974
  22    9   12   13    179.974
  22    9   12   25      0.026
   9   12   13   28      0.026
   9   12   13   29    179.974
  25   12   13   28    179.974
  25   12   13   29      0.026
   1   15   17   19    179.974
   1   15   17   33      0.026
  18   15   17   19      0.026
  18   15   17   33    179.974
   1   15   18   20    179.974
   1   15   18   34      0.026
  17   15   18   20      0.026
  17   15   18   34    179.974
  20   16   19   17      0.026
  20   16   19   35    179.974
  21   16   19   17    179.974
  21   16   19   35      0.026
  19   16   20   18      0.026
  19   16   20   36    179.974
  21   16   20   18    179.974
  21   16   20   36      0.026
  19   16   21   37      0.026
  19   16   21   38    180.000
  19   16   21   39    179.974
  20   16   21   37    179.974
  20   16   21   38    180.000
  20   16   21   39      0.026
  15   17   19   16      0.026
  15   17   19   35    179.974
  33   17   19   16    179.974
  33   17   19   35      0.026
  15   18   20   16      0.026
  15   18   20   36    179.974
  34   18   20   16    179.974
  34   18   20   36      0.026


CHIRAL ATOMS
  34   18   20   36      0.026
  34   18   20   36      0.026