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Boc-D-Leucinol
Boc-D-Leucinol ID: API-28698
CAS:106930-51-2
Supplier:APIchem

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SMILES:O(C(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O	ChemMol.com
FORMULA: C11H21NO4
MASS: 231.2887
EXACT MASS: 231.1470582
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.3590     0.0000 
   O   3    3.6055     1.7321     0.0000 
   O   4    1.7321     3.6055     3.6055     0.0000 
   N   5    1.7321     2.6458     2.0000     1.7320     0.0000 
   C   6    4.0000     1.7321     3.0000     2.6457     2.6457     0.0000 
   C   7    3.0000     2.0000     2.6457     1.7320     1.7320     1.0000 
   C   8    2.6458     1.7321     1.7320     2.0000     1.0000     1.7320 
   C   9    1.0000     5.1962     4.5826     2.0000     2.6458     4.5826 
   C  10    4.5826     2.6458     4.0000     2.9999     3.4641     1.0000 
   C  11    4.5826     1.0000     2.6458     3.4641     3.0000     1.0001 
   C  12    3.4641     1.0001     1.0000     2.9999     1.7320     2.0000 
   C  13    2.0000     6.0828     5.5677     2.6458     3.6055     5.2915 
   C  14    1.4142     5.7617     4.8715     2.9093     3.1196     5.3785 
   C  15    1.4142     4.7754     4.5020     1.2394     2.5036     3.8822 
   C  16    1.0001     3.4641     2.9999     1.0000     1.0000     2.9999 
   H  17    3.1671     2.5068     3.2657     1.6278     2.1829     1.0812 
   H  18    2.4267     2.5069     2.8113     1.1266     1.4155     1.5968 
   H  19    3.7289     1.2347     2.3800     2.6008     2.2145     0.6200 
   H  20    2.6009     1.8397     1.2346     2.3715     0.8743     2.2901 
   H  21    5.0675     2.5121     4.0478     3.5504     3.8121     1.1766 
   H  22    5.0104     3.2380     4.6200     3.3532     4.0130     1.6200 
   H  23    4.1339     2.9083     4.0478     2.4824     3.1995     1.1766 
   H  24    4.1340     0.5573     2.0403     3.1995     2.4825     1.1766 
   H  25    5.0105     0.8743     2.6009     4.0130     3.3533     1.6200 
   H  26    5.0676     1.5679     3.2567     3.8121     3.5505     1.1767 
   H  27    1.8397     2.8292     1.7732     2.2901     0.6200     3.1407 
   H  28    1.0697     4.1963     3.8823     0.8249     1.8848     3.4258 
   H  29    1.9038     4.6051     4.5627     1.0063     2.6113     3.5214 
   H  30    1.9037     5.3636     5.1217     1.7777     3.1229     4.3790 
   H  31    1.9037     6.2578     5.4494     3.1762     3.6354     5.7473 
   H  32    1.9038     6.1679     5.1410     3.4981     3.5257     5.9032 
   H  33    1.0698     5.2916     4.3054     2.7584     2.6489     5.0589 
   H  34    2.0938     5.8449     5.5054     2.2884     3.5086     4.9080 
   H  35    2.6199     6.6486     6.1809     3.1408     4.2100     5.7744 
   H  36    2.0939     6.3723     5.6972     3.0874     3.8024     5.7166 
   H  37    4.8708     0.6200     1.8397     4.2100     3.1408     2.2901 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    3.6055     3.4641     0.0000 
   C  10    1.7320     2.6457     5.0000     0.0000 
   C  11    1.7321     2.0000     5.2915     1.7321     0.0000 
   C  12    1.7320     1.0000     4.3589     3.0000     1.7321     0.0000 
   C  13    4.3589     4.3589     1.0000     5.5677     6.0828     5.2915 
   C  14    4.3813     4.0576     1.0000     5.8873     5.9941     4.8439 
   C  15    2.9671     3.0880     1.0000     4.1641     4.6981     4.0664 
   C  16    2.0000     1.7320     1.7321     3.6055     3.6055     2.6457 
   H  17    0.6200     1.5967     3.6167     1.4155     2.0295     2.3451 
   H  18    0.6200     1.0812     2.9898     2.1829     2.3452     2.0295 
   H  19    0.8743     1.2346     4.4186     1.6200     0.8744     1.3800 
   H  20    1.6200     0.6200     3.5191     3.2380     2.3716     0.8743 
   H  21    2.1114     2.9083     5.5456     0.6200     1.5201     3.0634 
   H  22    2.2901     3.2380     5.3371     0.6200     2.2901     3.6200 
   H  23    1.5200     2.5121     4.4738     0.6200     2.1115     3.0634 
   H  24    1.5201     1.4956     4.9081     2.1114     0.6200     1.1121 
   H  25    2.2901     2.3716     5.7745     2.2901     0.6200     1.8397 
   H  26    2.1115     2.5558     5.7167     1.5201     0.6200     2.3521 
   H  27    2.2901     1.4158     2.8292     4.0130     3.3533     1.8396 
   H  28    2.4675     2.4901     1.1766     3.8242     4.1829     3.4584 
   H  29    2.6845     3.0021     1.6200     3.6871     4.4047     4.0016 
   H  30    3.5054     3.6932     1.1766     4.5633     5.2361     4.6776 
   H  31    4.7624     4.5352     1.1766     6.1761     6.4244     5.3673 
   H  32    4.9033     4.4985     1.6200     6.4540     6.4691     5.2188 
   H  33    4.0596     3.6234     1.1766     5.6520     5.5994     4.3461 
   H  34    4.0203     4.1517     1.1766     5.1005     5.7523     5.1221 
   H  35    4.8707     4.9339     1.6199     5.9769     6.6018     5.8808 
   H  36    4.7545     4.6402     1.1766     6.0624     6.4560     5.5255 
   H  37    2.6200     2.2901     5.7415     3.1408     1.4158     1.4158 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.4142     0.0000 
   C  15    1.4142     2.0000     0.0000 
   C  16    2.6458     2.3942     1.5060     0.0000 
   H  17    4.2580     4.4804     2.8439     2.1943     0.0000 
   H  18    3.7401     3.7865     2.3536     1.4331     0.7971     0.0000 
   H  19    5.2100     5.1360     3.8301     2.7430     1.2868     1.4767 
   H  20    4.4726     3.9717     3.3157     1.8396     2.2128     1.6309 
   H  21    6.1504     6.4057     4.7406     4.0750     1.9300     2.6421 
   H  22    5.8193     6.2624     4.4441     4.0600     1.8777     2.6726 
   H  23    4.9941     5.3903     3.6020     3.1879     1.0254     1.8217 
   H  24    5.7523     5.5478     4.4047     3.1879     1.9808     2.0775 
   H  25    6.6018     6.4244     5.2361     4.0601     2.6367     2.8867 
   H  26    6.4560     6.4690     5.0510     4.0750     2.2546     2.7299 
   H  27    3.8242     3.1085     2.8890     1.4158     2.7806     2.0284 
   H  28    1.9037     2.0938     0.6200     0.8902     2.4415     1.8475 
   H  29    1.9038     2.6200     0.6201     1.6789     2.4487     2.1063 
   H  30    1.0698     2.0939     0.6200     2.1242     3.3140     2.9043 
   H  31    1.0697     0.6200     2.0938     2.8243     4.7926     4.1512 
   H  32    1.9038     0.6201     2.6200     2.9036     5.0413     4.3232 
   H  33    1.9037     0.6200     2.0939     2.0632     4.2364     3.4944 
   H  34    0.6200     1.9037     1.0697     2.5121     3.8470     3.4126 
   H  35    0.6200     1.9037     1.9037     3.2380     4.7187     4.2572 
   H  36    0.6200     1.0698     1.9037     2.9083     4.7150     4.1352 
   H  37    6.6486     6.2578     5.3636     4.0130     3.1205     3.1205 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.7320     0.0000 
   H  21    1.7346     3.4558     0.0000 
   H  22    2.2400     3.8390     0.8768     0.0000 
   H  23    1.7346     3.1297     1.2400     0.8768     0.0000 
   H  24    0.6950     1.7876     2.0379     2.7145     2.3521     0.0000 
   H  25    1.4158     2.6200     1.9721     2.8059     2.7145     0.8768 
   H  26    1.3471     2.9703     1.1121     1.9722     2.0380     1.2399 
   H  27    2.6457     1.0000     4.3170     4.5801     3.7869     2.7824 
   H  28    3.3091     2.6971     4.3695     4.1736     3.3053     3.8504 
   H  29    3.5587     3.3372     4.2830     3.9165     3.1006     4.1832 
   H  30    4.3770     3.9348     5.1598     4.7801     3.9740     4.9744 
   H  31    5.5558     4.5015     6.7219     6.5052     5.6456     6.0101 
   H  32    5.6243     4.3452     6.9579     6.8468     5.9720     5.9941 
   H  33    4.7601     3.4720     6.1362     6.0735     5.1967     5.1188 
   H  34    4.8886     4.3482     5.6972     5.3116     4.5100     5.4724 
   H  35    5.7334     5.0727     6.5739     6.1809     5.3851     6.2987 
   H  36    5.5819     4.6766     6.6306     6.3469     5.5054     6.0828 
   H  37    1.8397     2.2901     2.9171     3.7058     3.4625     1.1467 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    3.6200     3.9391     0.0000 
   H  28    4.6981     4.5757     2.2905     0.0000 
   H  29    4.9745     4.6981     3.0924     0.8769     0.0000 
   H  30    5.7904     5.5548     3.4950     1.2399     0.8768     0.0000 
   H  31    6.8837     6.8697     3.6785     2.3531     2.6923     2.0000 
   H  32    6.8697     6.9669     3.4198     2.6923     3.2401     2.6924 
   H  33    5.9941     6.1052     2.5618     2.0000     2.6924     2.3532 
   H  34    6.2987     6.0828     3.8211     1.6639     1.4142     0.5374 
   H  35    7.1370     6.9472     4.4422     2.4530     2.2910     1.4142 
   H  36    6.9472     6.8650     3.9264     2.2910     2.4531     1.6639 
   H  37    1.0000     1.8608     3.2380     4.7754     5.2126     5.9583 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8769     0.0000 
   H  33    1.2399     0.8768     0.0000 
   H  34    1.6639     2.4531     2.2910     0.0000 
   H  35    1.4142     2.2910     2.4530     0.8768     0.0000 
   H  36    0.5374     1.4143     1.6639     1.2399     0.8768     0.0000 
   H  37    6.7745     6.6338     5.7617     6.4317     7.2234     6.9145 

              H  37
              -----------
   H  37    0.0000 



ATOMIC CHARGES
   O   1   -0.4446593639
   O   2   -0.4793262025
   O   3   -0.2489127131
   O   4   -0.2264479236
   N   5   -0.2678941857
   C   6   -0.0445260793
   C   7   -0.0216622705
   C   8    0.1232910666
   C   9    0.1067838305
   C  10   -0.0625942538
   C  11   -0.0625942538
   C  12    0.3253638786
   C  13   -0.0253133903
   C  14   -0.0253133903
   C  15   -0.0253133903
   C  16    0.4014197776
   H  17    0.0290923809
   H  18    0.0290923809
   H  19    0.0296183493
   H  20    0.0615274827
   H  21    0.0232341013
   H  22    0.0232341013
   H  23    0.0232341013
   H  24    0.0232341013
   H  25    0.0232341013
   H  26    0.0232341013
   H  27    0.1528460911
   H  28    0.0267782874
   H  29    0.0267782874
   H  30    0.0267782874
   H  31    0.0267782874
   H  32    0.0267782874
   H  33    0.0267782874
   H  34    0.0267782874
   H  35    0.0267782874
   H  36    0.0267782874
   H  37    0.2951129848


BOND ANGLES
   9    1   16   C3   O3   C2    120.001
  12    2   37   C2   O3   HO    120.000
   8    5   16   C3  Nam   C2    119.999
   8    5   27   C3  Nam   HC    120.001
  16    5   27   C2  Nam   HC    120.001
   7    6   10   C3   C3   C3    120.001
   7    6   11   C3   C3   C3    120.001
   7    6   19   C3   C3   HC     59.999
  10    6   11   C3   C3   C3    119.998
  10    6   19   C3   C3   HC    179.974
  11    6   19   C3   C3   HC     60.002
   6    7    8   C3   C3   C3    120.001
   6    7   17   C3   C3   HC     79.995
   6    7   18   C3   C3   HC    160.002
   8    7   17   C3   C3   HC    160.004
   8    7   18   C3   C3   HC     79.997
  17    7   18   HC   C3   HC     80.007
   5    8    7  Nam   C3   C3    120.001
   5    8   12  Nam   C3   C2    119.999
   5    8   20  Nam   C3   HC     59.999
   7    8   12   C3   C3   C2    120.001
   7    8   20   C3   C3   HC    179.974
  12    8   20   C2   C3   HC     59.999
   1    9   13   O3   C3   C3    179.974
   1    9   14   O3   C3   C3     90.000
   1    9   15   O3   C3   C3     90.000
  13    9   14   C3   C3   C3     90.000
  13    9   15   C3   C3   C3     90.000
  14    9   15   C3   C3   C3    179.974
   6   10   21   C3   C3   HC     90.000
   6   10   22   C3   C3   HC    179.974
   6   10   23   C3   C3   HC     90.000
  21   10   22   HC   C3   HC     90.000
  21   10   23   HC   C3   HC    179.974
  22   10   23   HC   C3   HC     90.000
   6   11   24   C3   C3   HC     89.996
   6   11   25   C3   C3   HC    179.974
   6   11   26   C3   C3   HC     90.004
  24   11   25   HC   C3   HC     90.000
  24   11   26   HC   C3   HC    179.974
  25   11   26   HC   C3   HC     90.000
   2   12    3   O3   C2   O2    119.998
   2   12    8   O3   C2   C3    120.001
   3   12    8   O2   C2   C3    120.001
   9   13   34   C3   C3   HC     89.999
   9   13   35   C3   C3   HC    179.974
   9   13   36   C3   C3   HC     90.001
  34   13   35   HC   C3   HC     90.000
  34   13   36   HC   C3   HC    179.974
  35   13   36   HC   C3   HC     90.000
   9   14   31   C3   C3   HC     89.999
   9   14   32   C3   C3   HC    179.974
   9   14   33   C3   C3   HC     90.001
  31   14   32   HC   C3   HC     90.005
  31   14   33   HC   C3   HC    179.974
  32   14   33   HC   C3   HC     89.995
   9   15   28   C3   C3   HC     89.999
   9   15   29   C3   C3   HC    179.974
   9   15   30   C3   C3   HC     90.001
  28   15   29   HC   C3   HC     90.005
  28   15   30   HC   C3   HC    179.974
  29   15   30   HC   C3   HC     89.995
   1   16    4   O3   C2   O2    119.998
   1   16    5   O3   C2  Nam    120.001
   4   16    5   O2   C2  Nam    120.001


TORSION ANGLES
  16    1    9   13      0.026
  16    1    9   14    179.974
  16    1    9   15      0.026
   9    1   16    4      0.026
   9    1   16    5    179.974
  37    2   12    3      0.026
  37    2   12    8    179.974
   7    8    5   16      0.026
   7    8    5   27    179.974
  12    8    5   16    179.974
  12    8    5   27      0.026
  20    8    5   16    179.974
  20    8    5   27      0.026
   8    5   16    1    179.974
   8    5   16    4      0.026
  27    5   16    1      0.026
  27    5   16    4    179.974
  10    6    7    8    179.974
  10    6    7   17      0.026
  10    6    7   18      0.026
  11    6    7    8      0.026
  11    6    7   17    179.974
  11    6    7   18    179.974
  19    6    7    8      0.026
  19    6    7   17    179.974
  19    6    7   18    179.974
   7    6   10   21    179.974
   7    6   10   22    180.000
   7    6   10   23      0.026
  11    6   10   21      0.026
  11    6   10   22    180.000
  11    6   10   23    179.974
  19    6   10   21    180.000
  19    6   10   22    180.000
  19    6   10   23    180.000
   7    6   11   24      0.026
   7    6   11   25      0.026
   7    6   11   26    179.974
  10    6   11   24    179.974
  10    6   11   25    179.974
  10    6   11   26      0.026
  19    6   11   24      0.026
  19    6   11   25      0.026
  19    6   11   26    179.974
   6    7    8    5    179.974
   6    7    8   12      0.026
   6    7    8   20    180.000
  17    7    8    5      0.026
  17    7    8   12    179.974
  17    7    8   20    180.000
  18    7    8    5      0.026
  18    7    8   12    179.974
  18    7    8   20    180.000
   5    8   12    2    179.974
   5    8   12    3      0.026
   7    8   12    2      0.026
   7    8   12    3    179.974
  20    8   12    2    179.974
  20    8   12    3      0.026
   1    9   13   34      0.026
   1    9   13   35      0.026
   1    9   13   36    179.974
  14    9   13   34    179.974
  14    9   13   35    179.974
  14    9   13   36      0.026
  15    9   13   34      0.026
  15    9   13   35      0.026
  15    9   13   36    179.974
   1    9   14   31    179.974
   1    9   14   32      0.026
   1    9   14   33      0.026
  13    9   14   31      0.026
  13    9   14   32    179.974
  13    9   14   33    179.974
  15    9   14   31    179.974
  15    9   14   32      0.026
  15    9   14   33      0.026
   1    9   15   28      0.026
   1    9   15   29    179.974
   1    9   15   30    179.974
  13    9   15   28    179.974
  13    9   15   29      0.026
  13    9   15   30      0.026
  14    9   15   28      0.026
  14    9   15   29    179.974
  14    9   15   30    179.974


CHIRAL ATOMS
  14    9   15   30    179.974