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2-(benzyloxycarbonylamino)-2-hydroxy-acetic acid
2-(benzyloxycarbonylamino)-2-hydroxy-acetic acid ID: AN-10715
CAS:56538-57-9
Supplier:AN PharmaTech Co Ltd

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SMILES:O(Cc1ccccc1)C(=O)NC(O)C(=O)O	3509506
FORMULA: C10H11NO5
MASS: 225.1980
EXACT MASS: 225.0637225
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.0000     0.0000 
   O   3    1.7320     1.7320     0.0000 
   O   4    4.3589     2.0000     3.6056     0.0000 
   O   5    3.6056     2.6458     3.6055     1.7320     0.0000 
   N   6    1.7321     1.7321     1.7321     2.6457     2.0000     0.0000 
   C   7    1.7320     4.5826     3.0000     6.0828     5.2915     3.4641 
   C   8    1.0000     3.6055     2.0000     5.1962     4.5826     2.6458 
   C   9    2.6457     5.2915     3.6055     6.9282     6.2450     4.3589 
   C  10    2.0000     5.0000     3.6055     6.2450     5.1962     3.6056 
   C  11    2.6458     1.0001     2.0000     1.7320     1.7320     1.0000 
   C  12    3.4641     6.2450     4.5826     7.8102     7.0000     5.1962 
   C  13    3.0000     6.0000     4.5826     7.2111     6.0828     4.5826 
   C  14    1.0000     2.0000     1.0000     3.4641     3.0000     1.0001 
   C  15    3.6055     6.5574     5.0000     7.9373     6.9282     5.2915 
   C  16    3.4641     1.7321     3.0000     1.0000     1.0000     1.7320 
   H  17    1.0812     3.1102     1.4332     4.8211     4.3997     2.4059 
   H  18    1.5968     3.8982     2.1944     5.6149     5.1245     3.1513 
   H  19    2.8291     5.2100     3.4849     6.9559     6.4221     4.4726 
   H  20    1.7733     4.7206     3.4849     5.8142     4.6695     3.2069 
   H  21    3.4601     0.9341     2.5343     1.0828     1.9293     1.8500 
   H  22    1.8397     2.2901     2.2901     2.8292     1.7732     0.6200 
   H  23    4.0130     6.7055     5.0104     8.3333     7.5792     5.7415 
   H  24    3.3533     6.3328     5.0104     7.4070     6.1648     4.8212 
   H  25    4.2100     7.1725     5.6200     8.5255     7.4716     5.8809 
   H  26    3.6200     0.6200     2.2901     1.7733     2.8292     2.2901 
   H  27    4.8708     2.6200     4.2100     0.6200     1.8397     3.1407 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.0000     1.7320     1.7320     0.0000 
   C  11    4.3589     3.4641     5.1962     4.5826     0.0000 
   C  12    1.7320     2.6457     1.0000     2.0000     6.0828     0.0000 
   C  13    1.7320     2.6457     2.0000     1.0000     5.5678     1.7320 
   C  14    2.6457     1.7320     3.4641     3.0000     1.7321     4.3589 
   C  15    2.0000     3.0000     1.7320     1.7320     6.2450     1.0000 
   C  16    5.1962     4.3589     6.0828     5.2915     1.0000     6.9282 
   H  17    1.5967     0.6200     2.1829     2.3451     3.1022     3.1512 
   H  18    1.0812     0.6200     1.4155     2.0295     3.8918     2.4059 
   H  19    1.4157     1.8396     0.6200     2.2900     5.2330     1.4158 
   H  20    1.4158     1.8397     2.2901     0.6201     4.2029     2.6200 
   H  21    5.1500     4.2217     5.9475     5.4197     0.8500     6.8609 
   H  22    3.5192     2.8292     4.4726     3.4849     1.4158     5.2330 
   H  23    2.2900     3.1407     1.4158     2.6199     6.6018     0.6200 
   H  24    2.2901     3.1408     2.6200     1.4158     5.8193     2.2901 
   H  25    2.6200     3.6200     2.2901     2.2901     6.8428     1.4158 
   H  26    5.1927     4.2100     5.8808     5.6200     1.4158     6.8428 
   H  27    6.6018     5.7415     7.4716     6.7056     2.2900     8.3333 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.0000     0.0000 
   C  15    1.0000     4.5826     0.0000 
   C  16    6.2450     2.6458     7.0000     0.0000 
   H  17    3.2657     1.4155     3.5889     4.0507     0.0000 
   H  18    2.8113     2.1829     2.9561     4.8282     0.7971     0.0000 
   H  19    2.6199     3.5191     2.2900     6.1647     2.1355     1.3413 
   H  20    1.4158     2.7431     2.2901     4.8399     2.3980     2.2860 
   H  21    6.4088     2.5045     7.0656     0.9341     3.8020     4.5991 
   H  22    4.4187     1.4158     5.2100     1.8397     2.7169     3.3947 
   H  23    2.2900     4.8707     1.4157     7.4716     3.5955     2.8161 
   H  24    0.6201     4.3433     1.4158     6.4222     3.7574     3.3700 
   H  25    1.4158     5.1927     0.6200     7.5792     4.2079     3.5650 
   H  26    6.6200     2.6200     7.1725     1.8397     3.6980     4.4781 
   H  27    7.6540     4.0130     8.4157     1.4158     5.3920     6.1817 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    5.9355     5.0507     0.0000 
   H  22    4.6666     3.0074     2.2257     0.0000 
   H  23    1.6200     3.2400     7.3610     5.8080     0.0000 
   H  24    3.2400     1.6200     6.6681     4.5826     2.8059     0.0000 
   H  25    2.8059     2.8059     7.6682     5.7745     1.6199     1.6200 
   H  26    5.7744     5.3371     0.9072     2.8059     7.2920     6.9508 
   H  27    7.5228     6.2450     1.6999     3.2380     8.8689     7.8144 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    7.7883     0.0000 
   H  27    8.9941     2.3716     0.0000 



ATOMIC CHARGES
   O   1   -0.4455846011
   O   2   -0.3650550901
   O   3   -0.2263944964
   O   4   -0.4776443301
   O   5   -0.2461516268
   N   6   -0.2464527057
   C   7   -0.0102519648
   C   8    0.1191111101
   C   9   -0.0553572466
   C  10   -0.0553572466
   C  11    0.2233824856
   C  12   -0.0613951753
   C  13   -0.0613951753
   C  14    0.4028647976
   C  15   -0.0617390150
   C  16    0.3526303058
   H  17    0.0749160022
   H  18    0.0749160022
   H  19    0.0621359049
   H  20    0.0621359049
   H  21    0.0928780943
   H  22    0.1550120810
   H  23    0.0617677771
   H  24    0.0617677771
   H  25    0.0617583660
   H  26    0.2123087133
   H  27    0.2951933516


BOND ANGLES
   8    1   14   C3   O3   C2    120.001
  11    2   26   C3   O3   HO    119.998
  16    4   27   C2   O3   HO    120.002
  11    6   14   C3  Nam   C2    119.998
  11    6   22   C3  Nam   HC    120.002
  14    6   22   C2  Nam   HC    120.000
   8    7    9   C3  Car  Car    120.001
   8    7   10   C3  Car  Car    120.001
   9    7   10  Car  Car  Car    119.999
   1    8    7   O3   C3  Car    120.001
   1    8   17   O3   C3   HC     79.995
   1    8   18   O3   C3   HC    160.002
   7    8   17  Car   C3   HC    160.004
   7    8   18  Car   C3   HC     79.997
  17    8   18   HC   C3   HC     80.007
   7    9   12  Car  Car  Car    120.001
   7    9   19  Car  Car   HC    119.998
  12    9   19  Car  Car   HC    120.002
   7   10   13  Car  Car  Car    120.001
   7   10   20  Car  Car   HC    120.002
  13   10   20  Car  Car   HC    119.997
   2   11    6   O3   C3  Nam    119.998
   2   11   16   O3   C3   C2    120.001
   2   11   21   O3   C3   HC     60.002
   6   11   16  Nam   C3   C2    120.001
   6   11   21  Nam   C3   HC    179.974
  16   11   21   C2   C3   HC     59.999
   9   12   15  Car  Car  Car    120.001
   9   12   23  Car  Car   HC    120.002
  15   12   23  Car  Car   HC    119.998
  10   13   15  Car  Car  Car    120.001
  10   13   24  Car  Car   HC    119.997
  15   13   24  Car  Car   HC    120.002
   1   14    3   O3   C2   O2    120.001
   1   14    6   O3   C2  Nam    119.998
   3   14    6   O2   C2  Nam    120.001
  12   15   13  Car  Car  Car    119.999
  12   15   25  Car  Car   HC    120.001
  13   15   25  Car  Car   HC    120.001
   4   16    5   O3   C2   O2    120.001
   4   16   11   O3   C2   C3    120.001
   5   16   11   O2   C2   C3    119.999


TORSION ANGLES
  14    1    8    7    179.974
  14    1    8   17      0.026
  14    1    8   18      0.026
   8    1   14    3      0.026
   8    1   14    6    179.974
  26    2   11    6    179.974
  26    2   11   16      0.026
  26    2   11   21      0.026
  27    4   16    5      0.026
  27    4   16   11    179.974
  14    6   11    2      0.026
  14    6   11   16    179.974
  14    6   11   21    180.000
  22    6   11    2    179.974
  22    6   11   16      0.026
  22    6   11   21    180.000
  11    6   14    1    179.974
  11    6   14    3      0.026
  22    6   14    1      0.026
  22    6   14    3    179.974
   9    7    8    1    179.974
   9    7    8   17      0.026
   9    7    8   18      0.026
  10    7    8    1      0.026
  10    7    8   17    179.974
  10    7    8   18    179.974
   8    7    9   12    179.974
   8    7    9   19      0.026
  10    7    9   12      0.026
  10    7    9   19    179.974
   8    7   10   13    179.974
   8    7   10   20      0.026
   9    7   10   13      0.026
   9    7   10   20    179.974
   7    9   12   15      0.026
   7    9   12   23    179.974
  19    9   12   15    179.974
  19    9   12   23      0.026
   7   10   13   15      0.026
   7   10   13   24    179.974
  20   10   13   15    179.974
  20   10   13   24      0.026
   2   11   16    4      0.026
   2   11   16    5    179.974
   6   11   16    4    179.974
   6   11   16    5      0.026
  21   11   16    4      0.026
  21   11   16    5    179.974
   9   12   15   13      0.026
   9   12   15   25    179.974
  23   12   15   13    179.974
  23   12   15   25      0.026
  10   13   15   12      0.026
  10   13   15   25    179.974
  24   13   15   12    179.974
  24   13   15   25      0.026


CHIRAL ATOMS
  24   13   15   25      0.026