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N-Cbz-D-Phenylalanine
N-Cbz-D-Phenylalanine ID: API-45773
CAS:2448-45-5
Supplier:APIchem

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SMILES:O(C(=O)NC(Cc1ccccc1)C(=O)O)Cc1ccccc1	ChemMol.com
FORMULA: C17H17NO4
MASS: 299.3212
EXACT MASS: 299.1157580
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.6457     0.0000 
   O   3    4.0000     1.7320     0.0000 
   O   4    1.7320     1.0000     2.6457     0.0000 
   N   5    1.7321     2.0000     2.6458     1.7321     0.0000 
   C   6    2.6458     1.7321     1.7321     2.0000     1.0000     0.0000 
   C   7    3.4641     2.6458     2.0000     3.0000     1.7320     1.0000 
   C   8    4.3589     3.0000     1.7321     3.6056     2.6457     1.7320 
   C   9    3.0000     1.0000     1.0000     1.7320     1.7321     1.0001 
   C  10    5.1962     4.0000     2.6458     4.5826     3.4641     2.6457 
   C  11    4.5826     2.6458     1.0001     3.4641     3.0000     2.0000 
   C  12    1.0000     1.7320     3.0000     1.0000     1.0001     1.7321 
   C  13    6.0828     4.5826     3.0000     5.2915     4.3589     3.4641 
   C  14    5.5678     3.4641     1.7321     4.3589     4.0000     3.0000 
   C  15    1.0000     3.0000     4.5826     2.0000     2.6458     3.4641 
   C  16    1.7320     4.0000     5.5678     3.0000     3.4641     4.3589 
   C  17    6.2450     4.3589     2.6458     5.1962     4.5826     3.6055 
   C  18    2.6457     4.5826     6.2450     3.6055     4.3589     5.1962 
   C  19    2.0000     4.5826     6.0000     3.6055     3.6056     4.5826 
   C  20    3.4641     5.5678     7.2111     4.5826     5.1962     6.0828 
   C  21    3.0000     5.5678     7.0000     4.5826     4.5826     5.5678 
   C  22    3.6055     6.0000     7.5498     5.0000     5.2915     6.2450 
   H  23    2.2146     1.2347     1.8397     1.3800     0.8743     0.6201 
   H  24    3.1022     2.8113     2.5068     2.9561     1.4155     1.0812 
   H  25    3.8918     3.2657     2.5069     3.5889     2.1829     1.5968 
   H  26    1.8397     2.6200     3.1408     2.2901     0.6200     1.4158 
   H  27    5.2330     4.3433     3.1408     4.8212     3.5191     2.8291 
   H  28    4.2029     2.0699     0.3800     2.9435     2.7431     1.7733 
   H  29    6.6018     5.1927     3.6200     5.8808     4.8707     4.0130 
   H  30    5.8193     3.5191     1.8397     4.4726     4.3433     3.3533 
   H  31    1.0813     2.4267     4.0630     1.4332     2.4060     3.1022 
   H  32    1.5968     3.1671     4.8385     2.1944     3.1513     3.8918 
   H  33    6.8428     4.8708     3.1408     5.7415     5.1927     4.2100 
   H  34    2.8292     4.4187     6.1257     3.4849     4.4727     5.2331 
   H  35    1.7733     4.4187     5.7153     3.4849     3.2069     4.2029 
   H  36    3.1407     0.6200     1.8396     1.4158     2.6200     2.2901 
   H  37    4.0130     5.9770     7.6540     5.0104     5.7415     6.6019 
   H  38    3.3533     5.9770     7.3297     5.0104     4.8212     5.8193 
   H  39    4.2100     6.6200     8.1660     5.6200     5.8809     6.8428 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7321     2.0000     0.0000 
   C  10    1.7320     1.0000     3.0000     0.0000 
   C  11    1.7320     1.0000     1.7321     1.7320     0.0000 
   C  12    2.6458     3.4641     2.0000     4.3589     3.6056     0.0000 
   C  13    2.6457     1.7320     3.6056     1.0000     2.0000     5.1962 
   C  14    2.6457     1.7320     2.6458     2.0000     1.0000     4.5826 
   C  15    4.3589     5.1962     3.6055     6.0828     5.2915     1.7320 
   C  16    5.1962     6.0828     4.5826     6.9282     6.2450     2.6457 
   C  17    3.0000     2.0000     3.4641     1.7320     1.7320     5.2915 
   C  18    6.0828     6.9282     5.2915     7.8102     7.0000     3.4641 
   C  19    5.2915     6.2450     5.0000     7.0000     6.5574     3.0000 
   C  20    6.9282     7.8102     6.2450     8.6602     7.9373     4.3589 
   C  21    6.2450     7.2111     6.0000     7.9373     7.5498     4.0000 
   C  22    7.0000     7.9373     6.5574     8.7178     8.1854     4.5826 
   H  23    1.6200     2.2901     0.8743     3.2380     2.3716     1.2347 
   H  24    0.6200     1.5967     2.0295     2.1829     2.3451     2.4059 
   H  25    0.6200     1.0812     2.3452     1.4155     2.0295     3.1513 
   H  26    1.8397     2.8292     2.2901     3.5191     3.3533     1.4158 
   H  27    1.8396     1.4157     3.3533     0.6200     2.2900     4.4726 
   H  28    1.8397     1.4158     1.2347     2.2901     0.6201     3.2069 
   H  29    3.1407     2.2900     4.2100     1.4158     2.6199     5.7415 
   H  30    3.1408     2.2901     2.8292     2.6200     1.4158     4.8212 
   H  31    4.0507     4.8211     3.1102     5.7470     4.8263     1.4156 
   H  32    4.8282     5.6149     3.8982     6.5339     5.6193     2.1829 
   H  33    3.6200     2.6200     4.0131     2.2901     2.2901     5.8809 
   H  34    6.1648     6.9559     5.2100     7.8743     6.9387     3.5192 
   H  35    4.8399     5.8142     4.7206     6.5241     6.1987     2.7431 
   H  36    3.1408     3.3533     1.4157     4.3433     2.8292     2.2900 
   H  37    7.4716     8.3334     6.7056     9.2024     8.4158     4.8708 
   H  38    6.4222     7.4070     6.3328     8.0774     7.8169     4.3433 
   H  39    7.5792     8.5255     7.1725     9.2900     8.7923     5.1927 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    6.9282     6.2450     0.0000 
   C  16    7.8102     7.2111     1.0000     0.0000 
   C  17    1.0000     1.0000     7.0000     7.9373     0.0000 
   C  18    8.6602     7.9373     1.7320     1.0000     8.7178     0.0000 
   C  19    7.9373     7.5498     1.7320     1.0000     8.1854     1.7320 
   C  20    9.5394     8.8882     2.6457     1.7320     9.6437     1.0000 
   C  21    8.8882     8.5440     2.6457     1.7320     9.1652     2.0000 
   C  22    9.6437     9.1652     3.0000     2.0000     9.8489     1.7320 
   H  23    4.0130     3.3533     2.9435     3.8787     4.0601     4.6695 
   H  24    3.1512     3.2657     4.0507     4.8211     3.5889     5.7469 
   H  25    2.4059     2.8113     4.8282     5.6149     2.9561     6.5339 
   H  26    4.4726     4.3433     2.8292     3.5192     4.8212     4.4726 
   H  27    1.4158     2.6199     6.1647     6.9559     2.2900     7.8742 
   H  28    2.6200     1.4158     4.8399     5.8142     2.2901     6.5241 
   H  29    0.6200     2.2900     7.4716     8.3333     1.4157     9.2024 
   H  30    2.2901     0.6201     6.4222     7.4070     1.4158     8.0774 
   H  31    6.5470     5.7557     0.6200     1.5967     6.5508     2.1828 
   H  32    7.3422     6.5416     0.6200     1.0812     7.3456     1.4155 
   H  33    1.4158     1.4158     7.5792     8.5255     0.6200     9.2900 
   H  34    8.6824     7.8438     1.8397     1.4158     8.6686     0.6201 
   H  35    7.4796     7.1975     1.8397     1.4158     7.7823     2.2901 
   H  36    4.8212     3.5192     3.3533     4.3433     4.4726     4.8212 
   H  37   10.0650     9.3512     3.1408     2.2901    10.1334     1.4158 
   H  38    9.0479     8.8161     3.1408     2.2901     9.3864     2.6200 
   H  39   10.2247     9.7747     3.6200     2.6200    10.4482     2.2901 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.0000     0.0000 
   C  21    1.0000     1.7320     0.0000 
   C  22    1.7320     1.0000     1.0000     0.0000 
   H  23    4.2029     5.5843     5.2004     5.8142     0.0000 
   H  24    4.8263     6.5469     5.7557     6.5507     1.6309     0.0000 
   H  25    5.6193     7.3422     6.5416     7.3456     2.2129     0.7971 
   H  26    3.4849     5.2330     4.4187     5.2100     1.4674     1.3414 
   H  27    6.9386     8.6824     7.8437     8.6686     3.4457     2.1355 
   H  28    6.1987     7.4796     7.1975     7.7823     2.0000     2.3980 
   H  29    8.4157    10.0650     9.3512    10.1333     4.5801     3.5955 
   H  30    7.8169     9.0479     8.8161     9.3864     3.6200     3.7574 
   H  31    2.3451     3.1512     3.2657     3.5889     2.5340     3.8190 
   H  32    2.0295     2.4059     2.8113     2.9561     3.3298     4.5664 
   H  33    8.7923    10.2247     9.7747    10.4482     4.6469     4.2079 
   H  34    2.2901     1.4158     2.6200     2.2901     4.6695     5.8840 
   H  35    0.6201     2.6200     1.4158     2.2901     3.8856     4.3417 
   H  36    5.0104     5.8193     5.9770     6.3328     1.8396     3.3699 
   H  37    2.6200     0.6201     2.2901     1.4158     6.0828     7.1101 
   H  38    1.4158     2.2901     0.6201     1.4158     5.5039     5.8977 
   H  39    2.2901     1.4158     1.4158     0.6200     6.4222     7.1158 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.1356     0.0000 
   H  27    1.3413     3.4641     0.0000 
   H  28    2.2860     3.1864     2.8059     0.0000 
   H  29    2.8161     4.9340     1.6200     3.2400     0.0000 
   H  30    3.3700     4.7432     3.2400     1.6200     2.8059     0.0000 
   H  31    4.5665     2.7170     5.8840     4.3418     7.1101     5.8977 
   H  32    5.3283     3.3947     6.6547     5.1263     7.9028     6.6669 
   H  33    3.5650     5.4400     2.8059     2.8059     1.6199     1.6200 
   H  34    6.6548     4.6667     7.9861     6.4284     9.2441     7.9373 
   H  35    5.1263     3.0074     6.4284     5.8837     7.9372     7.5029 
   H  36    3.7574     3.2400     4.7431     2.2145     5.4399     3.4641 
   H  37    7.9028     5.8081     9.2441     7.9373    10.6008     9.4829 
   H  38    6.6669     4.5826     7.9372     7.5029     9.4828     9.1224 
   H  39    7.9079     5.7745     9.2230     8.3955    10.7057    10.0017 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    7.1158     7.9079     0.0000 
   H  34    2.1355     1.3414     9.2231     0.0000 
   H  35    2.3981     2.2860     8.3955     2.8060     0.0000 
   H  36    2.7467     3.4185     4.9340     4.5826     4.9003     0.0000 
   H  37    3.5955     2.8161    10.7058     1.6200     3.2401     6.1810 
   H  38    3.7574     3.3700    10.0017     3.2401     1.6200     6.4201 
   H  39    4.2079     3.5650    11.0498     2.8059     2.8059     6.9508 

              H  37      H  38      H  39
              ---------------------------------
   H  37    0.0000 
   H  38    2.8060     0.0000 
   H  39    1.6200     1.6200     0.0000 



ATOMIC CHARGES
   O   1   -0.4456230084
   O   2   -0.4793190555
   O   3   -0.2489011780
   O   4   -0.2264565485
   N   5   -0.2675881569
   C   6    0.1269857098
   C   7    0.0013090880
   C   8   -0.0450744863
   C   9    0.3256788119
   C  10   -0.0585004619
   C  11   -0.0585004619
   C  12    0.4012442445
   C  13   -0.0615004460
   C  14   -0.0615004460
   C  15    0.1191103866
   C  16   -0.0102519678
   C  17   -0.0617416996
   C  18   -0.0553572466
   C  19   -0.0553572466
   C  20   -0.0613951753
   C  21   -0.0613951753
   C  22   -0.0617390150
   H  23    0.0618496654
   H  24    0.0336524436
   H  25    0.0336524436
   H  26    0.1528575384
   H  27    0.0620296738
   H  28    0.0620296738
   H  29    0.0617664495
   H  30    0.0617664495
   H  31    0.0749159993
   H  32    0.0749159993
   H  33    0.0617583555
   H  34    0.0621359049
   H  35    0.0621359049
   H  36    0.2951131130
   H  37    0.0617677771
   H  38    0.0617677771
   H  39    0.0617583660


BOND ANGLES
  12    1   15   C2   O3   C3    120.001
   9    2   36   C2   O3   HO    119.998
   6    5   12   C3  Nam   C2    119.998
   6    5   26   C3  Nam   HC    120.002
  12    5   26   C2  Nam   HC    120.000
   5    6    7  Nam   C3   C3    120.001
   5    6    9  Nam   C3   C2    119.998
   5    6   23  Nam   C3   HC     60.003
   7    6    9   C3   C3   C2    120.001
   7    6   23   C3   C3   HC    179.974
   9    6   23   C2   C3   HC     59.995
   6    7    8   C3   C3  Car    120.001
   6    7   24   C3   C3   HC     79.995
   6    7   25   C3   C3   HC    160.002
   8    7   24  Car   C3   HC    160.004
   8    7   25  Car   C3   HC     79.997
  24    7   25   HC   C3   HC     80.007
   7    8   10   C3  Car  Car    120.001
   7    8   11   C3  Car  Car    120.001
  10    8   11  Car  Car  Car    119.999
   2    9    3   O3   C2   O2    120.001
   2    9    6   O3   C2   C3    120.001
   3    9    6   O2   C2   C3    119.998
   8   10   13  Car  Car  Car    120.001
   8   10   27  Car  Car   HC    119.998
  13   10   27  Car  Car   HC    120.002
   8   11   14  Car  Car  Car    120.001
   8   11   28  Car  Car   HC    120.002
  14   11   28  Car  Car   HC    119.997
   1   12    4   O3   C2   O2    120.001
   1   12    5   O3   C2  Nam    119.998
   4   12    5   O2   C2  Nam    120.001
  10   13   17  Car  Car  Car    120.001
  10   13   29  Car  Car   HC    120.002
  17   13   29  Car  Car   HC    119.998
  11   14   17  Car  Car  Car    120.001
  11   14   30  Car  Car   HC    119.997
  17   14   30  Car  Car   HC    120.002
   1   15   16   O3   C3  Car    120.001
   1   15   31   O3   C3   HC     80.004
   1   15   32   O3   C3   HC    160.002
  16   15   31  Car   C3   HC    159.996
  16   15   32  Car   C3   HC     79.997
  31   15   32   HC   C3   HC     79.999
  15   16   18   C3  Car  Car    120.001
  15   16   19   C3  Car  Car    120.001
  18   16   19  Car  Car  Car    119.999
  13   17   14  Car  Car  Car    119.999
  13   17   33  Car  Car   HC    120.001
  14   17   33  Car  Car   HC    120.001
  16   18   20  Car  Car  Car    120.001
  16   18   34  Car  Car   HC    120.002
  20   18   34  Car  Car   HC    119.997
  16   19   21  Car  Car  Car    120.001
  16   19   35  Car  Car   HC    120.002
  21   19   35  Car  Car   HC    119.997
  18   20   22  Car  Car  Car    120.001
  18   20   37  Car  Car   HC    119.997
  22   20   37  Car  Car   HC    120.002
  19   21   22  Car  Car  Car    120.001
  19   21   38  Car  Car   HC    119.997
  22   21   38  Car  Car   HC    120.002
  20   22   21  Car  Car  Car    119.999
  20   22   39  Car  Car   HC    120.001
  21   22   39  Car  Car   HC    120.001


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


CHIRAL ATOMS
  38   21   22   39      0.026