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N-Benzyloxycarbonyl-L-asparagine
N-Benzyloxycarbonyl-L-asparagine ID: API-45511
CAS:2304-96-3
Supplier:APIchem

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SMILES:O(Cc1ccccc1)C(=O)N[C@@H](CC(=O)N)C(=O)O	ChemMol.com
FORMULA: C12H14N2O5
MASS: 266.2500
EXACT MASS: 266.0902716
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.3589     0.0000 
   O   3    3.6056     1.7320     0.0000 
   O   4    4.5826     1.0000     2.6457     0.0000 
   O   5    1.7320     3.6056     3.6055     3.4641     0.0000 
   N   6    1.7321     2.6457     2.0000     3.0000     1.7321     0.0000 
   N   7    4.5826     2.6458     4.0000     1.7321     3.0000     3.4641 
   C   8    2.6458     1.7320     1.7320     2.0000     2.0000     1.0000 
   C   9    3.0000     2.0000     2.6458     1.7321     1.7320     1.7321 
   C  10    3.4641     1.0000     1.0000     1.7320     3.0000     1.7320 
   C  11    4.0000     1.7321     3.0000     1.0001     2.6457     2.6458 
   C  12    1.0000     5.1962     4.5826     5.2915     2.0000     2.6458 
   C  13    1.7320     6.0828     5.2915     6.2450     3.0000     3.4641 
   C  14    1.0000     3.4641     3.0000     3.6056     1.0000     1.0001 
   C  15    2.0000     6.2450     5.1962     6.5574     3.6055     3.6056 
   C  16    2.6457     6.9282     6.2450     7.0000     3.6055     4.3589 
   C  17    3.0000     7.2111     6.0828     7.5498     4.5826     4.5826 
   C  18    3.4641     7.8102     7.0000     7.9373     4.5826     5.1962 
   C  19    3.6055     7.9373     6.9282     8.1854     5.0000     5.2915 
   H  20    2.6009     1.8397     1.2347     2.3716     2.3716     0.8743 
   H  21    3.1671     2.5068     3.2656     2.0295     1.6279     2.1829 
   H  22    2.4267     2.5068     2.8113     2.3451     1.1266     1.4156 
   H  23    1.8397     2.8292     1.7732     3.3533     2.2901     0.6200 
   H  24    1.0812     4.8211     4.3997     4.8263     1.4332     2.4059 
   H  25    1.5968     5.6149     5.1245     5.6193     2.1944     3.1513 
   H  26    1.7733     5.8142     4.6695     6.1987     3.4849     3.2069 
   H  27    2.8291     6.9559     6.4221     6.9386     3.4849     4.4726 
   H  28    3.3533     7.4070     6.1648     7.8169     5.0104     4.8212 
   H  29    4.0130     8.3333     7.5792     8.4157     5.0104     5.7415 
   H  30    4.2100     8.5255     7.4716     8.7923     5.6200     5.8809 
   H  31    5.1927     2.8292     4.3433     1.8397     3.6200     4.0131 
   H  32    4.4186     3.1408     4.3433     2.2901     2.7431     3.5192 
   H  33    4.8708     0.6200     1.8397     1.4157     4.2100     3.1407 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    1.7320     1.0001     0.0000 
   C  10    3.0000     1.0000     1.7321     0.0000 
   C  11    1.0000     1.7321     1.0000     2.0000     0.0000 
   C  12    5.0000     3.4641     3.6055     4.3589     4.5826     0.0000 
   C  13    6.0000     4.3589     4.5826     5.1962     5.5678     1.0000 
   C  14    3.6055     1.7321     2.0000     2.6458     3.0000     1.7320 
   C  15    6.5574     4.5826     5.0000     5.2915     6.0000     1.7320 
   C  16    6.5574     5.1962     5.2915     6.0828     6.2450     1.7320 
   C  17    7.5498     5.5678     6.0000     6.2450     7.0000     2.6457 
   C  18    7.5498     6.0828     6.2450     6.9282     7.2111     2.6457 
   C  19    8.0000     6.2450     6.5574     7.0000     7.5498     3.0000 
   H  20    3.2380     0.6200     1.6200     0.8743     2.2901     3.5192 
   H  21    1.4155     1.5968     0.6199     2.3451     1.0812     3.6167 
   H  22    2.1829     1.0813     0.6200     2.0295     1.5967     2.9898 
   H  23    4.0130     1.4158     2.2901     1.8397     3.1408     2.8292 
   H  24    4.4225     3.1022     3.1102     4.0507     4.0630     0.6200 
   H  25    5.1441     3.8918     3.8982     4.8282     4.8385     0.6200 
   H  26    6.3470     4.2029     4.7206     4.8399     5.7153     1.8397 
   H  27    6.3470     5.2330     5.2100     6.1647     6.1257     1.8396 
   H  28    7.9350     5.8193     6.3328     6.4222     7.3297     3.1408 
   H  29    7.9350     6.6018     6.7055     7.4716     7.6540     3.1407 
   H  30    8.6200     6.8428     7.1725     7.5792     8.1660     3.6200 
   H  31    0.6200     3.1408     2.2901     3.3533     1.4158     5.6200 
   H  32    0.6200     2.8292     1.8396     3.3533     1.4157     4.7206 
   H  33    3.1408     2.2900     2.6200     1.4158     2.2901     5.7415 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6457     0.0000 
   C  15    1.0000     3.0000     0.0000 
   C  16    1.0000     3.4641     1.7320     0.0000 
   C  17    1.7320     4.0000     1.0000     2.0000     0.0000 
   C  18    1.7320     4.3589     2.0000     1.0000     1.7320     0.0000 
   C  19    2.0000     4.5826     1.7320     1.7320     1.0000     1.0000 
   H  20    4.3318     1.8397     4.4187     5.2330     5.3763     6.0634 
   H  21    4.6148     2.1943     5.1441     5.2294     6.1381     6.2098 
   H  22    3.9716     1.4332     4.4225     4.6716     5.4215     5.6266 
   H  23    3.5192     1.4158     3.4849     4.4726     4.4187     5.2330 
   H  24    1.5967     1.4155     2.3451     2.1829     3.2657     3.1512 
   H  25    1.0812     2.1829     2.0295     1.4155     2.8113     2.4059 
   H  26    1.4158     2.7431     0.6201     2.2901     1.4158     2.6200 
   H  27    1.4157     3.5191     2.2900     0.6200     2.6199     1.4158 
   H  28    2.2901     4.3433     1.4158     2.6200     0.6201     2.2901 
   H  29    2.2900     4.8707     2.6199     1.4158     2.2900     0.6200 
   H  30    2.6200     5.1927     2.2901     2.2901     1.4158     1.4158 
   H  31    6.6200     4.2100     7.1725     7.1725     8.1660     8.1660 
   H  32    5.7153     3.4849     6.3470     6.1987     7.3256     7.1975 
   H  33    6.6018     4.0130     6.7056     7.4716     7.6540     8.3333 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    6.1257     0.0000 
   H  21    6.6126     2.2128     0.0000 
   H  22    5.9534     1.6309     0.7971     0.0000 
   H  23    5.2100     1.0000     2.7806     2.0285     0.0000 
   H  24    3.5889     3.2552     3.0610     2.4902     2.7169     0.0000 
   H  25    2.9561     4.0149     3.8150     3.2788     3.3947     0.7971 
   H  26    2.2901     3.9755     4.9330     4.1751     3.0074     2.3980 
   H  27    2.2900     5.3420     5.0762     4.5936     4.6666     2.1355 
   H  28    1.4158     5.5678     6.5195     5.7762     4.5826     3.7574 
   H  29    1.4157     6.6131     6.6285     6.0856     5.8080     3.5955 
   H  30    0.6200     6.7056     7.2322     6.5700     5.7745     4.2079 
   H  31    8.6200     3.7058     2.0285     2.7806     4.5380     5.0419 
   H  32    7.7087     3.4457     1.3414     2.1355     4.1077     4.1202 
   H  33    8.4157     2.2901     3.1204     3.1205     3.2380     5.3920 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.2860     0.0000 
   H  27    1.3413     2.8059     0.0000 
   H  28    3.3700     1.6200     3.2400     0.0000 
   H  29    2.8161     3.2400     1.6200     2.8059     0.0000 
   H  30    3.5650     2.8059     2.8059     1.6200     1.6199     0.0000 
   H  31    5.7602     6.9530     6.9530     8.5460     8.5459     9.2400 
   H  32    4.7983     6.1917     5.9434     7.7468     7.5498     8.3273 
   H  33    6.1817     6.2450     7.5228     7.8144     8.8689     8.9941 

              H  31      H  32      H  33
              ---------------------------------
   H  31    0.0000 
   H  32    1.0739     0.0000 
   H  33    3.2380     3.6739     0.0000 



ATOMIC CHARGES
   O   1   -0.4456230033
   O   2   -0.4793176663
   O   3   -0.2488989521
   O   4   -0.2759526672
   O   5   -0.2264565404
   N   6   -0.2674345181
   N   7   -0.3292592963
   C   8    0.1312361453
   C   9    0.0525984825
   C  10    0.3258328708
   C  11    0.2127963293
   C  12    0.1191103866
   C  13   -0.0102519678
   C  14    0.4012460184
   C  15   -0.0553572466
   C  16   -0.0553572466
   C  17   -0.0613951753
   C  18   -0.0613951753
   C  19   -0.0617390150
   H  20    0.0620005623
   H  21    0.0381932239
   H  22    0.0381932239
   H  23    0.1528597599
   H  24    0.0749159993
   H  25    0.0749159993
   H  26    0.0621359049
   H  27    0.0621359049
   H  28    0.0617677771
   H  29    0.0617677771
   H  30    0.0617583660
   H  31    0.1449303090
   H  32    0.1449303090
   H  33    0.2951131209


BOND ANGLES
  12    1   14   C3   O3   C2    120.001
  10    2   33   C2   O3   HO    120.002
   8    6   14   C3  Nam   C2    119.998
   8    6   23   C3  Nam   HC    120.002
  14    6   23   C2  Nam   HC    120.000
  11    7   31   C2  Nam   HC    120.001
  11    7   32   C2  Nam   HC    119.998
  31    7   32   HC  Nam   HC    120.002
   6    8    9  Nam   C3   C3    119.998
   6    8   10  Nam   C3   C2    120.001
   6    8   20  Nam   C3   HC     59.998
   9    8   10   C3   C3   C2    120.001
   9    8   20   C3   C3   HC    179.974
  10    8   20   C2   C3   HC     60.002
   8    9   11   C3   C3   C2    119.998
   8    9   21   C3   C3   HC    160.007
   8    9   22   C3   C3   HC     79.998
  11    9   21   C2   C3   HC     79.995
  11    9   22   C2   C3   HC    160.004
  21    9   22   HC   C3   HC     80.009
   2   10    3   O3   C2   O2    120.001
   2   10    8   O3   C2   C3    120.001
   3   10    8   O2   C2   C3    119.999
   4   11    7   O2   C2  Nam    120.001
   4   11    9   O2   C2   C3    119.998
   7   11    9  Nam   C2   C3    120.001
   1   12   13   O3   C3  Car    120.001
   1   12   24   O3   C3   HC     79.995
   1   12   25   O3   C3   HC    160.002
  13   12   24  Car   C3   HC    160.004
  13   12   25  Car   C3   HC     79.997
  24   12   25   HC   C3   HC     80.007
  12   13   15   C3  Car  Car    120.001
  12   13   16   C3  Car  Car    120.001
  15   13   16  Car  Car  Car    119.999
   1   14    5   O3   C2   O2    120.001
   1   14    6   O3   C2  Nam    119.998
   5   14    6   O2   C2  Nam    120.001
  13   15   17  Car  Car  Car    120.001
  13   15   26  Car  Car   HC    120.002
  17   15   26  Car  Car   HC    119.997
  13   16   18  Car  Car  Car    120.001
  13   16   27  Car  Car   HC    119.998
  18   16   27  Car  Car   HC    120.002
  15   17   19  Car  Car  Car    120.001
  15   17   28  Car  Car   HC    119.997
  19   17   28  Car  Car   HC    120.002
  16   18   19  Car  Car  Car    120.001
  16   18   29  Car  Car   HC    120.002
  19   18   29  Car  Car   HC    119.998
  17   19   18  Car  Car  Car    119.999
  17   19   30  Car  Car   HC    120.001
  18   19   30  Car  Car   HC    120.001


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


CHIRAL ATOMS
  29   18   19   30      0.026