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2-(2-aminothiazol-4-yl)-2-(2-tert-butoxy-1,1-dimethyl-2-oxo-ethoxy)imino-acetic acid
2-(2-aminothiazol-4-yl)-2-(2-tert-butoxy-1,1-dimethyl-2-oxo-ethoxy)imino-acetic acid ID: AN-16148
CAS:86299-47-0
Supplier:AN PharmaTech Co Ltd

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SMILES:s1cc(nc1N)C(=NOC(C(=O)OC(C)(C)C)(C)C)C(=O)O	2733707
FORMULA: C13H19N3O5S
MASS: 329.3721
EXACT MASS: 329.1045417
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    6.7872     0.0000 
   O   3    4.2636     2.6458     0.0000 
   O   4    6.0261     1.7321     2.6457     0.0000 
   O   5    4.0554     4.0000     1.7321     4.3589     0.0000 
   O   6    2.8220     5.5677     3.0000     5.5677     1.7320     0.0000 
   N   7    3.3318     3.4641     1.0000     3.0000     2.0000     2.6457 
   N   8    1.6180     5.3932     3.0884     4.4633     3.5129     2.9963 
   N   9    1.7819     7.0124     4.8529     5.8520     5.2267     4.3771 
   C  10    7.6466     1.0000     3.6056     2.0001     5.0001     6.5575 
   C  11    5.0580     1.7320     1.0000     1.7320     2.6458     4.0000 
   C  12    8.5367     2.0000     4.5826     2.6458     6.0000     7.5498 
   C  13    8.1751     1.4142     3.9664     2.9094     5.0991     6.7626 
   C  14    7.2187     1.4143     3.5026     1.2394     5.0991     6.5014 
   C  15    5.9151     1.0000     2.0000     1.0000     3.6056     5.0000 
   C  16    5.6756     1.5059     1.4142     2.3941     2.5037     4.1231 
   C  17    4.5775     2.3942     1.4143     1.5059     3.1197     4.1231 
   C  18    2.5876     4.3589     1.7321     4.0000     1.7320     1.7320 
   C  19    1.6180     5.1962     2.6458     4.5826     2.6458     2.0000 
   C  20    3.0608     4.5826     2.0000     4.5826     1.0000     1.0000 
   C  21    1.0000     6.1232     3.5129     5.5795     3.0883     1.8366 
   C  22    0.9999     6.3930     4.0554     5.4209     4.2636     3.3805 
   H  23    6.6470     1.0698     2.8831     0.8248     4.4927     5.8815 
   H  24    8.2882     2.0939     4.5067     2.2884     6.0320     7.5040 
   H  25    9.1001     2.6200     5.1928     3.1409     6.6201     8.1661 
   H  26    8.8218     2.0939     4.7390     3.0874     6.0320     7.6458 
   H  27    8.6906     1.9038     4.5229     3.1763     5.7083     7.3604 
   H  28    8.5453     1.9038     4.2931     3.4981     5.2560     6.9592 
   H  29    7.6750     1.0697     3.4317     2.7584     4.4927     6.1690 
   H  30    7.0121     1.9038     3.5803     1.0063     5.2559     6.5436 
   H  31    7.7977     1.9038     4.1221     1.7777     5.7083     7.1212 
   H  32    4.0158     2.8243     1.0698     2.1242     2.6489     3.5248 
   H  33    4.3690     2.9035     1.9038     1.6787     3.5257     4.3156 
   H  34    5.1525     2.0632     1.9038     0.8901     3.6355     4.7269 
   H  35    6.1488     0.8901     1.9038     2.0631     3.1229     4.7270 
   H  36    6.1096     1.6788     1.9038     2.9036     2.6112     4.3156 
   H  37    5.2332     2.1242     1.0697     2.8242     1.8848     3.5248 
   H  38    1.4537     6.3204     3.6765     5.9313     2.9448     1.4355 
   H  39    1.9172     7.6209     5.4144     6.4720     5.6754     4.6812 
   H  40    2.3266     6.8417     4.8560     5.5684     5.4300     4.7526 
   H  41    4.4416     4.3433     2.2900     4.8707     0.6199     1.8397 

              N   7      N   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    2.0886     0.0000 
   N   9    3.8542     1.7819     0.0000 
   C  10    4.3589     6.1866     7.7226     0.0000 
   C  11    1.7321     3.7047     5.3865     2.6458     0.0000 
   C  12    5.2915     7.0328     8.4913     1.0000     3.6055     0.0000 
   C  13    4.8440     6.8042     8.4255     1.0000     3.1196     1.4141 
   C  14    4.0664     5.6789     7.0914     1.0000     2.5036     1.4142 
   C  15    2.6458     4.4622     6.0397     1.7321     1.0000     2.6458 
   C  16    2.3942     4.4739     6.2155     2.5036     1.0000     3.5025 
   C  17    1.5060     3.0713     4.6256     3.1197     1.0000     3.9664 
   C  18    1.0000     1.7820     3.5201     5.2916     2.6458     6.2450 
   C  19    1.7321     1.0000     2.5875     6.0829     3.4642     7.0000 
   C  20    1.7321     2.6767     4.3154     5.5678     3.0001     6.5575 
   C  21    2.6767     1.6180     2.5875     7.0344     4.3965     7.9669 
   C  22    3.0608     1.0000     0.9999     7.1794     4.7032     8.0135 
   H  23    3.4583     5.1301     6.6003     1.1767     1.8847     1.9038 
   H  24    5.1221     6.7446     8.1282     1.1766     3.5086     0.6200 
   H  25    5.8809     7.5763     8.9908     1.6200     4.2100     0.6200 
   H  26    5.5256     7.3619     8.8827     1.1765     3.8023     0.6199 
   H  27    5.3673     7.2799     8.8589     1.1765     3.6354     1.0697 
   H  28    5.2189     7.2302     8.8899     1.6200     3.5257     1.9038 
   H  29    4.3461     6.3534     8.0165     1.1766     2.6488     1.9038 
   H  30    4.0016     5.4332     6.7450     1.6200     2.6112     1.9038 
   H  31    4.6776     6.2410     7.6012     1.1766     3.1228     1.0698 
   H  32    0.8901     2.5694     4.2158     3.6355     1.1767     4.5229 
   H  33    1.6788     2.7888     4.2044     3.5257     1.6200     4.2930 
   H  34    2.1242     3.6101     5.0781     2.6490     1.1766     3.4317 
   H  35    2.8242     4.8596     6.5593     1.8848     1.1765     2.8831 
   H  36    2.9035     4.9921     6.7528     2.6113     1.6200     3.5803 
   H  37    2.0631     4.1454     5.9169     3.1229     1.1766     4.1222 
   H  38    2.9537     2.2159     3.1608     7.2640     4.6191     8.2210 
   H  39    4.4144     2.3266     0.6200     8.3394     5.9818     9.1111 
   H  40    3.8749     1.9172     0.6201     7.4927     5.2832     8.2141 
   H  41    2.6200     4.0543     5.7277     5.3371     3.1408     6.3328 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    2.3942     1.5060     0.0000 
   C  16    2.6458     2.7451     1.4141     0.0000 
   C  17    3.8032     2.6458     1.4142     2.0000     0.0000 
   C  18    5.6978     5.0534     3.6056     3.1197     2.5037     0.0000 
   C  19    6.5725     5.7275     4.3589     4.0577     3.0881     1.0000 
   C  20    5.8080     5.5017     4.0000     3.1623     3.1623     0.9999 
   C  21    7.4759     6.7140     5.3215     4.8992     4.0812     1.7820 
   C  22    7.8041     6.6469     5.4582     5.4542     4.0608     2.5876 
   H  23    2.0939     0.6200     0.8901     2.1954     2.0698     4.4408 
   H  24    1.9038     1.0697     2.5121     3.5802     3.7151     6.1022 
   H  25    1.9038     1.9038     3.2380     4.1222     4.5229     6.8429 
   H  26    1.0697     1.9038     2.9083     3.5335     4.2930     6.4446 
   H  27    0.6199     2.0939     2.8242     3.2379     4.2366     6.2489 
   H  28    0.6200     2.6200     2.9035     2.9084     4.2899     6.0197 
   H  29    0.6200     2.0939     2.0631     2.0698     3.4276     5.1622 
   H  30    2.6199     0.6199     1.6788     3.0539     2.5121     5.0013 
   H  31    2.0939     0.6199     2.1242     3.3196     3.2379     5.6675 
   H  32    4.2366     3.2380     1.9038     2.0939     0.6200     1.8848 
   H  33    4.2898     2.9083     1.9038     2.6199     0.6199     2.6113 
   H  34    3.4277     2.0699     1.0698     2.0939     0.6199     3.1229 
   H  35    2.0699     2.1955     1.0697     0.6199     2.0939     3.6355 
   H  36    2.5121     3.0540     1.9038     0.6201     2.6201     3.5257 
   H  37    3.2380     3.3197     1.9038     0.6200     2.0939     2.6489 
   H  38    7.6322     7.0201     5.5816     5.0088     4.4254     1.9762 
   H  39    9.0346     7.7114     6.6520     6.7919     5.2378     4.0025 
   H  40    8.2459     6.8033     5.8517     6.1672     4.4485     3.6992 
   H  41    5.3302     5.5279     4.0601     2.8388     3.6973     2.2900 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    0.9999     2.0885     0.0000 
   C  22    1.6180     3.3317     1.6180     0.0000 
   H  23    5.1350     4.8818     6.1162     6.1097     0.0000 
   H  24    6.7943     6.5047     7.7785     7.7081     1.6640     0.0000 
   H  25    7.5793     7.1725     8.5528     8.5486     2.4531     0.8769 
   H  26    7.2530     6.6677     8.1980     8.3537     2.2910     1.2400 
   H  27    7.0994     6.3982     8.0203     8.2780     2.3532     1.6640 
   H  28    6.9314     6.0359     7.8016     8.2288     2.6924     2.4531 
   H  29    6.0631     5.2246     6.9440     7.3520     2.0000     2.2910 
   H  30    5.5864     5.5515     6.5841     6.3735     0.8768     1.4141 
   H  31    6.3252     6.1215     7.3154     7.1974     1.2400     0.5374 
   H  32    2.4901     2.5815     3.4766     3.5689     2.6458     4.3043 
   H  33    3.0022     3.4095     4.0004     3.7422     2.3963     3.9663 
   H  34    3.6933     3.7556     4.6897     4.5838     1.5289     3.1380 
   H  35    4.5353     3.7556     5.4166     5.8541     1.6951     2.9770 
   H  36    4.4985     3.4095     5.2824     5.9568     2.5712     3.7601 
   H  37    3.6234     2.5816     4.4083     5.0986     2.7451     4.1884 
   H  38    1.4537     1.9696     0.6200     2.2159     6.4108     8.0739 
   H  39    3.0316     4.7308     2.8491     1.4158     7.2194     8.7479 
   H  40    2.8491     4.5737     3.0317     1.4158     6.3454     7.8182 
   H  41    3.1407     1.4158     3.4493     4.7469     4.9353     6.4151 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.4142     0.5374     0.0000 
   H  28    2.2910     1.4142     0.8768     0.0000 
   H  29    2.4531     1.6640     1.2400     0.8769     0.0000 
   H  30    2.2910     2.4530     2.6923     3.2400     2.6923     0.0000 
   H  31    1.4143     1.6640     2.0000     2.6924     2.3532     0.8767 
   H  32    5.0941     4.8119     4.7119     4.6784     3.8032     3.1297 
   H  33    4.8119     4.6794     4.6783     4.8073     3.9606     2.6458 
   H  34    3.9664     3.8046     3.8032     3.9607     3.1308     1.8961 
   H  35    3.5026     2.9207     2.6458     2.3965     1.5289     2.5711 
   H  36    4.1885     3.5026     3.1297     2.6458     1.8961     3.4476 
   H  37    4.7419     4.1486     3.8389     3.4559     2.6458     3.5792 
   H  38    8.8191     8.4112     8.1976     7.9155     7.0757     6.9373 
   H  39    9.6107     9.5008     9.4730     9.4931     8.6185     7.3635 
   H  40    8.6891     8.6363     8.6478     8.7379     7.8724     6.4171 
   H  41    6.9508     6.3105     5.9480     5.4194     4.7128     5.7313 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.8389     0.0000 
   H  33    3.4557     0.8768     0.0000 
   H  34    2.6458     1.2400     0.8767     0.0000 
   H  35    2.7451     2.3532     2.6923     2.0000     0.0000 
   H  36    3.5792     2.6924     3.2400     2.6924     0.8769     0.0000 
   H  37    3.9081     2.0000     2.6923     2.3532     1.2400     0.8768 
   H  38    7.6311     3.8079     4.4162     5.0434     5.5623     5.3308 
   H  39    8.2206     4.8155     4.8233     5.6963     7.1514     7.3177 
   H  40    7.2852     4.1070     3.9695     4.8454     6.4594     6.7317 
   H  41    6.1259     3.2512     4.1272     4.1879     3.4536     2.8183 

              H  37      H  38      H  39      H  40      H  41
              -------------------------------------------------------
   H  37    0.0000 
   H  38    4.4726     0.0000 
   H  39    6.4718     3.3664     0.0000 
   H  40    5.9257     3.6317     1.0738     0.0000 
   H  41    2.2267     3.2062     6.1464     5.9661     0.0000 



ATOMIC CHARGES
   S   1   -0.0604081485
   O   2   -0.4560940316
   O   3   -0.3755565005
   O   4   -0.2462112826
   O   5   -0.4759482685
   O   6   -0.2432048270
   N   7   -0.0745594820
   N   8   -0.2232696888
   N   9   -0.3375060560
   C  10    0.1053249783
   C  11    0.2282811580
   C  12   -0.0253667591
   C  13   -0.0253667591
   C  14   -0.0253667591
   C  15    0.3540507413
   C  16   -0.0119160793
   C  17   -0.0119160793
   C  18    0.2117422561
   C  19    0.1086014782
   C  20    0.3607101310
   C  21    0.0067276816
   C  22    0.1561622729
   H  23    0.0267776053
   H  24    0.0267776053
   H  25    0.0267776053
   H  26    0.0267776053
   H  27    0.0267776053
   H  28    0.0267776053
   H  29    0.0267776053
   H  30    0.0267776053
   H  31    0.0267776053
   H  32    0.0274337598
   H  33    0.0274337598
   H  34    0.0274337598
   H  35    0.0274337598
   H  36    0.0274337598
   H  37    0.0274337598
   H  38    0.0716343915
   H  39    0.1441977886
   H  40    0.1441977886
   H  41    0.2954590492


BOND ANGLES
  21    1   22  Car   S2  Car    108.000
  10    2   15   C3   O3   C2    119.997
   7    3   11   N2   O2   C3    119.997
  20    5   41   C2   O3   HO    120.003
   3    7   18   O2   N2   C2    119.997
  19    8   22  Car  Nar  Car    107.997
  22    9   39  Car  Npl   HC    120.007
  22    9   40  Car  Npl   HC    120.008
  39    9   40   HC  Npl   HC    119.985
   2   10   12   O3   C3   C3    179.974
   2   10   13   O3   C3   C3     89.999
   2   10   14   O3   C3   C3     90.000
  12   10   13   C3   C3   C3     90.000
  12   10   14   C3   C3   C3     90.001
  13   10   14   C3   C3   C3    179.974
   3   11   15   O2   C3   C2    179.974
   3   11   16   O2   C3   C3     89.999
   3   11   17   O2   C3   C3     90.000
  15   11   16   C2   C3   C3     90.000
  15   11   17   C2   C3   C3     90.001
  16   11   17   C3   C3   C3    179.974
  10   12   24   C3   C3   HC     89.999
  10   12   25   C3   C3   HC    179.974
  10   12   26   C3   C3   HC     89.999
  24   12   25   HC   C3   HC     90.000
  24   12   26   HC   C3   HC    179.974
  25   12   26   HC   C3   HC     90.002
  10   13   27   C3   C3   HC     90.001
  10   13   28   C3   C3   HC    179.974
  10   13   29   C3   C3   HC     90.001
  27   13   28   HC   C3   HC     89.998
  27   13   29   HC   C3   HC    179.974
  28   13   29   HC   C3   HC     90.000
  10   14   23   C3   C3   HC     90.000
  10   14   30   C3   C3   HC    179.974
  10   14   31   C3   C3   HC     89.998
  23   14   30   HC   C3   HC     90.002
  23   14   31   HC   C3   HC    179.974
  30   14   31   HC   C3   HC     90.000
   2   15    4   O3   C2   O2    120.005
   2   15   11   O3   C2   C3    119.998
   4   15   11   O2   C2   C3    119.997
  11   16   35   C3   C3   HC     90.001
  11   16   36   C3   C3   HC    179.974
  11   16   37   C3   C3   HC     90.001
  35   16   36   HC   C3   HC     90.007
  35   16   37   HC   C3   HC    179.974
  36   16   37   HC   C3   HC     89.991
  11   17   32   C3   C3   HC     90.000
  11   17   33   C3   C3   HC    179.974
  11   17   34   C3   C3   HC     89.998
  32   17   33   HC   C3   HC     90.002
  32   17   34   HC   C3   HC    179.974
  33   17   34   HC   C3   HC     90.000
   7   18   19   N2   C2  Car    119.997
   7   18   20   N2   C2   C2    120.002
  19   18   20  Car   C2   C2    120.001
   8   19   18  Nar  Car   C2    126.000
   8   19   21  Nar  Car  Car    108.001
  18   19   21   C2  Car  Car    125.998
   5   20    6   O3   C2   O2    119.998
   5   20   18   O3   C2   C2    120.001
   6   20   18   O2   C2   C2    120.001
   1   21   19   S2  Car  Car    108.000
   1   21   38   S2  Car   HC    125.997
  19   21   38  Car  Car   HC    126.002
   1   22    8   S2  Car  Nar    108.001
   1   22    9   S2  Car  Npl    126.000
   8   22    9  Nar  Car  Npl    125.999


TORSION ANGLES
  22    1   21   19      0.026
  22    1   21   38    179.974
  21    1   22    8      0.026
  21    1   22    9    179.974
  15    2   10   12    179.974
  15    2   10   13    179.974
  15    2   10   14      0.026
  10    2   15    4      0.026
  10    2   15   11    179.974
  11    3    7   18    179.974
   7    3   11   15    179.974
   7    3   11   16    179.974
   7    3   11   17      0.026
  41    5   20    6      0.026
  41    5   20   18    179.974
   3    7   18   19    179.974
   3    7   18   20      0.026
  22    8   19   18    179.974
  22    8   19   21      0.026
  19    8   22    1      0.026
  19    8   22    9    179.974
  39    9   22    1      0.026
  39    9   22    8    179.974
  40    9   22    1    179.974
  40    9   22    8      0.026
   2   10   12   24    179.974
   2   10   12   25    179.974
   2   10   12   26      0.026
  13   10   12   24    179.974
  13   10   12   25    179.974
  13   10   12   26      0.026
  14   10   12   24      0.026
  14   10   12   25      0.026
  14   10   12   26    179.974
   2   10   13   27    179.974
   2   10   13   28    179.974
   2   10   13   29      0.026
  12   10   13   27      0.026
  12   10   13   28      0.026
  12   10   13   29    179.974
  14   10   13   27    179.974
  14   10   13   28    179.974
  14   10   13   29      0.026
   2   10   14   23      0.026
   2   10   14   30    179.974
   2   10   14   31    179.974
  12   10   14   23    179.974
  12   10   14   30      0.026
  12   10   14   31      0.026
  13   10   14   23      0.026
  13   10   14   30    179.974
  13   10   14   31    179.974
   3   11   15    2      0.026
   3   11   15    4    179.974
  16   11   15    2      0.026
  16   11   15    4    179.974
  17   11   15    2    179.974
  17   11   15    4      0.026
   3   11   16   35    179.974
   3   11   16   36      0.026
   3   11   16   37      0.026
  15   11   16   35      0.026
  15   11   16   36    179.974
  15   11   16   37    179.974
  17   11   16   35    179.974
  17   11   16   36      0.026
  17   11   16   37      0.026
   3   11   17   32      0.026
   3   11   17   33    179.974
   3   11   17   34    179.974
  15   11   17   32    179.974
  15   11   17   33      0.026
  15   11   17   34      0.026
  16   11   17   32      0.026
  16   11   17   33    179.974
  16   11   17   34    179.974
   7   18   19    8      0.026
   7   18   19   21    179.974
  20   18   19    8    179.974
  20   18   19   21      0.026
   7   18   20    5      0.026
   7   18   20    6    179.974
  19   18   20    5    179.974
  19   18   20    6      0.026
   8   19   21    1      0.026
   8   19   21   38    179.974
  18   19   21    1    179.974
  18   19   21   38      0.026