Sign In Join Free

Products Information

(2R)-2-(tert-butoxycarbonylamino)-3-(2-thienyl)propanoate
(2R)-2-(tert-butoxycarbonylamino)-3-(2-thienyl)propanoate ID: AN-36719
CAS:78452-55-8
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:s1c(C[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])ccc1	7017897
FORMULA: C12H16NO4S-
MASS: 270.3247
EXACT MASS: 270.0800040
TOTAL CHARGE: -1
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    4.6797     0.0000 
   O   3    3.5686     1.7320     0.0000 
   O   4    2.7495     2.6457     0.9999     0.0000 
   O   5    1.0943     4.0000     2.6457     1.7321     0.0000 
   N   6    3.0884     1.7320     1.7321     2.0000     2.6458     0.0000 
   C   7    5.3931     1.0000     2.0000     2.9999     4.5825     2.6457 
   C   8    2.0886     2.6457     2.0000     1.7321     1.7320     1.0000 
   C   9    1.7820     3.4641     3.0000     2.6458     2.0000     1.7321 
   C  10    6.1865     2.0000     2.6457     3.6055     5.2915     3.6055 
   C  11    6.0918     1.4142     2.9093     3.8982     5.3785     3.1196 
   C  12    4.8024     1.4141     1.2393     2.1917     3.8822     2.5036 
   C  13    1.0000     4.3589     3.6056     3.0001     1.7321     2.6458 
   C  14    3.7046     1.0000     1.0001     1.7321     3.0000     1.0000 
   C  15    1.8366     2.9999     1.7320     1.0000     1.0000     1.7320 
   C  16    1.6181     5.2446     4.5982     3.9960     2.6082     3.5129 
   C  17    1.6181     5.9717     5.0903     4.3398     2.7112     4.2637 
   C  18    1.0000     5.6742     4.5513     3.6928     1.9713     4.0554 
   H  19    2.4454     2.6008     2.3716     2.2901     2.2901     0.8743 
   H  20    2.3986     3.1022     2.9561     2.8114     2.5068     1.4156 
   H  21    2.0509     3.8917     3.5889     3.2657     2.5068     2.1829 
   H  22    4.2863     1.0697     0.8248     1.8243     3.4258     1.8848 
   H  23    4.5092     1.9038     1.0062     1.7906     3.5214     2.6112 
   H  24    6.5245     1.9037     3.1762     4.1761     5.7474     3.6354 
   H  25    6.5642     1.9038     3.4980     4.4768     5.9032     3.5256 
   H  26    5.6937     1.0698     2.7584     3.7041     5.0589     2.6488 
   H  27    5.8568     2.0938     2.2883     3.1878     4.9080     3.5086 
   H  28    6.7062     2.6200     3.1408     4.0601     5.7745     4.2100 
   H  29    6.5583     2.0938     3.0874     4.0750     5.7166     3.8023 
   H  30    5.3407     1.9038     1.7777     2.6548     4.3791     3.1229 
   H  31    3.4315     1.8397     2.2901     2.6200     3.1408     0.6200 
   H  32    2.2159     5.3970     4.9358     4.4238     3.1557     3.6765 
   H  33    2.2159     6.5748     5.7100     4.9521     3.3023     4.8590 
   H  34    1.4537     6.1025     4.8602     3.9422     2.2173     4.5405 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    4.3589     1.0000     0.0000 
   C  10    1.0000     4.3589     5.2915     0.0000 
   C  11    1.0000     4.0576     4.8440     1.4143     0.0000 
   C  12    1.0000     3.0880     4.0664     1.4142     2.0000     0.0000 
   C  13    5.1962     1.7321     1.0000     6.0828     5.7617     4.7754 
   C  14    1.7320     1.7320     2.6458     2.6458     2.3942     1.5060 
   C  15    3.6055     0.9999     1.7321     4.3589     4.3813     2.9671 
   C  16    6.1232     2.6768     1.7821     7.0345     6.6257     5.7523 
   C  17    6.7872     3.3318     2.5876     7.6467     7.3775     6.3012 
   C  18    6.3929     3.0608     2.5876     7.1793     7.0874     5.7886 
   H  19    3.5191     0.6201     0.8743     4.4726     3.9717     3.3157 
   H  20    4.0507     1.0812     0.6200     5.0192     4.4330     3.8942 
   H  21    4.8280     1.5967     0.6199     5.7858     5.2298     4.6120 
   H  22    1.1765     2.4901     3.4584     1.9038     2.0939     0.6199 
   H  23    1.6200     3.0020     4.0016     1.9038     2.6200     0.6200 
   H  24    1.1766     4.5352     5.3673     1.0699     0.6199     2.0939 
   H  25    1.6200     4.4984     5.2188     1.9038     0.6199     2.6199 
   H  26    1.1767     3.6233     4.3461     1.9039     0.6200     2.0939 
   H  27    1.1765     4.1516     5.1221     0.6199     1.9038     1.0697 
   H  28    1.6200     4.9340     5.8809     0.6200     1.9038     1.9038 
   H  29    1.1766     4.6402     5.5256     0.6201     1.0697     1.9038 
   H  30    1.1766     3.6933     4.6777     1.0697     2.0939     0.6200 
   H  31    2.8292     1.4158     1.8397     3.8242     3.1085     2.8890 
   H  32    6.3203     2.9537     1.9762     7.2640     6.7402     6.0384 
   H  33    7.4004     3.9407     3.1609     8.2646     7.9770     6.9210 
   H  34    6.7663     3.5405     3.1610     7.5051     7.5086     6.0982 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.4641     0.0000 
   C  15    2.0000     2.0000     0.0000 
   C  16    1.0000     4.3965     2.9964     0.0000 
   C  17    1.6180     5.0580     3.3806     1.0000     0.0000 
   C  18    1.6180     4.7031     2.8220     1.6180     1.0000     0.0000 
   H  19    1.8397     1.8396     1.6200     2.6543     3.4500     3.3532 
   H  20    1.5968     2.4059     2.0295     2.2510     3.1347     3.2016 
   H  21    1.0813     3.1511     2.3451     1.4934     2.4338     2.6728 
   H  22    4.1963     0.8902     2.4674     5.1634     5.7462     5.2816 
   H  23    4.6051     1.6789     2.6845     5.6002     6.0634     5.4725 
   H  24    6.2578     2.8242     4.7624     7.1482     7.8666     7.5241 
   H  25    6.1678     2.9035     4.9032     6.9911     7.7856     7.5524 
   H  26    5.2916     2.0631     4.0596     6.1213     6.9095     6.6797 
   H  27    5.8449     2.5121     4.0202     6.8203     7.3682     6.8368 
   H  28    6.6487     3.2380     4.8708     7.6106     8.1956     7.6918 
   H  29    6.3723     2.9083     4.7545     7.2951     7.9636     7.5572 
   H  30    5.3637     2.1243     3.5055     6.3472     6.8674     6.3159 
   H  31    2.8292     1.4158     2.2900     3.5833     4.4272     4.3522 
   H  32    1.4537     4.6190     3.4279     0.6199     1.4536     2.2159 
   H  33    2.2159     5.6698     3.9982     1.4536     0.6199     1.4537 
   H  34    2.2160     5.1146     3.1619     2.2160     1.4538     0.6200 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.5870     0.0000 
   H  21    1.3134     0.7970     0.0000 
   H  22    2.6971     3.2746     3.9966     0.0000 
   H  23    3.3371     3.9241     4.5836     0.8768     0.0000 
   H  24    4.5014     4.9861     5.7807     2.3532     2.6924     0.0000 
   H  25    4.3452     4.7609     5.5551     2.6923     3.2400     0.8767 
   H  26    3.4719     3.8998     4.6960     2.0000     2.6924     1.2400 
   H  27    4.3481     4.9179     5.6546     1.6639     1.4142     1.6640 
   H  28    5.0728     5.6253     6.3861     2.4531     2.2911     1.4142 
   H  29    4.6766     5.1930     5.9786     2.2910     2.4531     0.5374 
   H  30    3.9349     4.5140     5.2285     1.2400     0.8769     2.0000 
   H  31    0.9999     1.3414     2.1354     2.2905     3.0924     3.6785 
   H  32    2.8022     2.3073     1.5105     5.4332     5.9420     7.2899 
   H  33    4.0312     3.6813     2.9437     6.3649     6.6818     8.4728 
   H  34    3.8876     3.7796     3.2829     5.6264     5.7327     7.9170 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    2.4530     2.2910     0.0000 
   H  28    2.2910     2.4531     0.8769     0.0000 
   H  29    1.4141     1.6640     1.2400     0.8768     0.0000 
   H  30    2.6923     2.3533     0.5374     1.4142     1.6640     0.0000 
   H  31    3.4198     2.5618     3.8211     4.4422     3.9264     3.4951 
   H  32    7.0594     6.2038     7.0971     7.8561     7.4786     6.6464 
   H  33    8.3745     7.4995     7.9881     8.8148     8.5769     7.4872 
   H  34    7.9969     7.1306     7.1247     7.9918     7.9158     6.5947 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    3.6421     0.0000 
   H  33    4.9951     1.7288     0.0000 
   H  34    4.8799     2.7973     1.7288     0.0000 



ATOMIC CHARGES
   S   1   -0.1015318850
   O   2   -0.4446607268
   O   3   -0.2264501081
   O   4   -0.5478859465
   O   5   -0.5478859465
   N   6   -0.2728214745
   C   7    0.1067838224
   C   8    0.0701403103
   C   9    0.0024387615
   C  10   -0.0253133903
   C  11   -0.0253133903
   C  12   -0.0253133903
   C  13   -0.0080989691
   C  14    0.4012714510
   C  15    0.0623852619
   C  16   -0.0514734008
   C  17   -0.0544695873
   C  18   -0.0240657174
   H  19    0.0564367601
   H  20    0.0339917266
   H  21    0.0339917266
   H  22    0.0267782874
   H  23    0.0267782874
   H  24    0.0267782874
   H  25    0.0267782874
   H  26    0.0267782874
   H  27    0.0267782874
   H  28    0.0267782874
   H  29    0.0267782874
   H  30    0.0267782874
   H  31    0.1526568893
   H  32    0.0625586156
   H  33    0.0622930707
   H  34    0.0693309504


BOND ANGLES
  13    1   18  Car   S2  Car    107.997
   7    2   14   C3   O3   C2    120.005
   8    6   14   C3  Nam   C2    119.998
   8    6   31   C3  Nam   HC    119.996
  14    6   31   C2  Nam   HC    120.006
   2    7   10   O3   C3   C3    179.974
   2    7   11   O3   C3   C3     90.001
   2    7   12   O3   C3   C3     90.000
  10    7   11   C3   C3   C3     90.000
  10    7   12   C3   C3   C3     89.999
  11    7   12   C3   C3   C3    179.974
   6    8    9  Nam   C3   C3    119.997
   6    8   15  Nam   C3  Cac    120.001
   6    8   19  Nam   C3   HC     59.998
   9    8   15   C3   C3  Cac    120.002
   9    8   19   C3   C3   HC     59.999
  15    8   19  Cac   C3   HC    179.974
   8    9   13   C3   C3  Car    119.997
   8    9   20   C3   C3   HC     79.998
   8    9   21   C3   C3   HC    159.999
  13    9   20  Car   C3   HC    160.005
  13    9   21  Car   C3   HC     80.004
  20    9   21   HC   C3   HC     80.001
   7   10   27   C3   C3   HC     89.993
   7   10   28   C3   C3   HC    179.974
   7   10   29   C3   C3   HC     89.991
  27   10   28   HC   C3   HC     90.018
  27   10   29   HC   C3   HC    179.974
  28   10   29   HC   C3   HC     89.998
   7   11   24   C3   C3   HC     90.002
   7   11   25   C3   C3   HC    179.974
   7   11   26   C3   C3   HC     90.000
  24   11   25   HC   C3   HC     90.000
  24   11   26   HC   C3   HC    179.974
  25   11   26   HC   C3   HC     89.998
   7   12   22   C3   C3   HC     90.001
   7   12   23   C3   C3   HC    179.974
   7   12   30   C3   C3   HC     90.001
  22   12   23   HC   C3   HC     89.998
  22   12   30   HC   C3   HC    179.974
  23   12   30   HC   C3   HC     90.000
   1   13    9   S2  Car   C3    126.000
   1   13   16   S2  Car  Car    108.003
   9   13   16   C3  Car  Car    125.997
   2   14    3   O3   C2   O2    119.994
   2   14    6   O3   C2  Nam    120.005
   3   14    6   O2   C2  Nam    120.001
   4   15    5 O.co2  Cac O.co2    119.997
   4   15    8 O.co2  Cac   C3    120.002
   5   15    8 O.co2  Cac   C3    120.001
  13   16   17  Car  Car  Car    107.998
  13   16   32  Car  Car   HC    125.999
  17   16   32  Car  Car   HC    126.003
  16   17   18  Car  Car  Car    107.998
  16   17   33  Car  Car   HC    126.003
  18   17   33  Car  Car   HC    125.999
   1   18   17   S2  Car  Car    108.003
   1   18   34   S2  Car   HC    125.999
  17   18   34  Car  Car   HC    125.998


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


CHIRAL ATOMS
  33   17   18   34      0.026