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N-Glycyl-L-leucine
N-Glycyl-L-leucine ID: API-42659
CAS:869-19-2
Supplier:APIchem

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SMILES:OC(=O)[C@@H](NC(=O)CN)CC(C)C	ChemMol.com
FORMULA: C8H16N2O3
MASS: 188.2242
EXACT MASS: 188.1160924
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   O   3    3.6055     3.6055     0.0000 
   N   4    2.6458     2.0000     1.7320     0.0000 
   N   5    5.1962     4.5826     2.0000     2.6458     0.0000 
   C   6    1.7321     3.0000     2.6457     2.6457     4.5826     0.0000 
   C   7    2.0000     2.6457     1.7320     1.7320     3.6055     1.0000 
   C   8    1.7321     1.7320     2.0000     1.0000     3.4641     1.7320 
   C   9    2.6458     4.0000     2.9999     3.4641     5.0000     1.0000 
   C  10    1.0000     2.6458     3.4641     3.0000     5.2915     1.0001 
   C  11    1.0001     1.0000     2.9999     1.7320     4.3589     2.0000 
   C  12    3.4641     2.9999     1.0000     1.0000     1.7321     2.9999 
   C  13    4.3590     3.6055     1.7321     1.7321     1.0000     4.0000 
   H  14    2.5068     3.2657     1.6278     2.1829     3.6167     1.0812 
   H  15    2.5069     2.8113     1.1266     1.4155     2.9898     1.5968 
   H  16    1.2347     2.3800     2.6008     2.2145     4.4186     0.6200 
   H  17    1.8397     1.2346     2.3715     0.8743     3.5191     2.2901 
   H  18    0.5573     2.0403     3.1995     2.4825     4.9081     1.1766 
   H  19    0.8743     2.6009     4.0130     3.3533     5.7745     1.6200 
   H  20    1.5679     3.2567     3.8121     3.5505     5.7167     1.1767 
   H  21    2.5121     4.0478     3.5504     3.8121     5.5456     1.1766 
   H  22    3.2380     4.6200     3.3532     4.0130     5.3371     1.6200 
   H  23    2.9083     4.0478     2.4824     3.1995     4.4738     1.1766 
   H  24    2.8292     1.7732     2.2901     0.6200     2.8292     3.1407 
   H  25    4.8282     3.8981     2.3452     2.1829     1.0813     4.5875 
   H  26    4.0507     3.1101     2.0296     1.4156     1.5968     3.9399 
   H  27    0.6200     1.8397     4.2100     3.1408     5.7415     2.2901 
   H  28    5.7415     5.0104     2.6200     3.1408     0.6200     5.1927 
   H  29    5.2331     4.8212     1.7733     2.8292     0.6200     4.4186 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7320     2.6457     0.0000 
   C  10    1.7321     2.0000     1.7321     0.0000 
   C  11    1.7320     1.0000     3.0000     1.7321     0.0000 
   C  12    2.0000     1.7320     3.6055     3.6055     2.6457     0.0000 
   C  13    3.0000     2.6458     4.5826     4.5826     3.4641     1.0001 
   H  14    0.6200     1.5967     1.4155     2.0295     2.3451     2.1943 
   H  15    0.6200     1.0812     2.1829     2.3452     2.0295     1.4331 
   H  16    0.8743     1.2346     1.6200     0.8744     1.3800     2.7430 
   H  17    1.6200     0.6200     3.2380     2.3716     0.8743     1.8396 
   H  18    1.5201     1.4956     2.1114     0.6200     1.1121     3.1879 
   H  19    2.2901     2.3716     2.2901     0.6200     1.8397     4.0601 
   H  20    2.1115     2.5558     1.5201     0.6200     2.3521     4.0750 
   H  21    2.1114     2.9083     0.6200     1.5201     3.0634     4.0750 
   H  22    2.2901     3.2380     0.6200     2.2901     3.6200     4.0600 
   H  23    1.5200     2.5121     0.6200     2.1115     3.0634     3.1879 
   H  24    2.2901     1.4158     4.0130     3.3533     1.8396     1.4158 
   H  25    3.5889     3.1512     5.1957     5.1246     3.8917     1.5968 
   H  26    2.9561     2.4059     4.6339     4.3998     3.1021     1.0813 
   H  27    2.6200     2.2901     3.1408     1.4158     1.4158     4.0130 
   H  28    4.2100     4.0130     5.6199     5.8809     4.8707     2.2901 
   H  29    3.4849     3.5191     4.7206     5.2101     4.4726     1.8397 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.1671     0.0000 
   H  15    2.4267     0.7971     0.0000 
   H  16    3.7289     1.2868     1.4767     0.0000 
   H  17    2.6009     2.2128     1.6309     1.7320     0.0000 
   H  18    4.1340     1.9808     2.0775     0.6950     1.7876     0.0000 
   H  19    5.0105     2.6367     2.8867     1.4158     2.6200     0.8768 
   H  20    5.0676     2.2546     2.7299     1.3471     2.9703     1.2399 
   H  21    5.0675     1.9300     2.6421     1.7346     3.4558     2.0379 
   H  22    5.0104     1.8777     2.6726     2.2400     3.8390     2.7145 
   H  23    4.1339     1.0254     1.8217     1.7346     3.1297     2.3521 
   H  24    1.8397     2.7806     2.0284     2.6457     1.0000     2.7824 
   H  25    0.6200     3.7809     3.0298     4.2849     3.0176     4.6468 
   H  26    0.6201     3.2391     2.4518     3.5831     2.2280     3.8967 
   H  27    4.8708     3.1205     3.1205     1.8397     2.2901     1.1467 
   H  28    1.4157     4.2354     3.5973     5.0104     4.0130     5.4779 
   H  29    1.4158     3.3916     2.8665     4.3379     3.6793     4.8887 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.9721     1.1121     0.0000 
   H  22    2.8059     1.9722     0.8768     0.0000 
   H  23    2.7145     2.0380     1.2400     0.8768     0.0000 
   H  24    3.6200     3.9391     4.3170     4.5801     3.7869     0.0000 
   H  25    5.5226     5.6301     5.6718     5.6293     4.7529     2.1355 
   H  26    4.7686     4.9296     5.0654     5.1153     4.2492     1.3414 
   H  27    1.0000     1.8608     2.9171     3.7058     3.4625     3.2380 
   H  28    6.3492     6.3190     6.1647     5.9542     5.0925     3.2380 
   H  29    5.7335     5.5820     5.2951     5.0000     4.1592     3.1269 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    5.3074     4.5177     0.0000 
   H  28    1.2046     1.9203     6.2700     0.0000 
   H  29    1.6621     2.0355     5.8080     1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.4793270806
   O   2   -0.2489141200
   O   3   -0.2744054157
   N   4   -0.3012997713
   N   5   -0.3224822951
   C   6   -0.0445273403
   C   7   -0.0217599049
   C   8    0.1204649181
   C   9   -0.0625942589
   C  10   -0.0625942589
   C  11    0.3252650049
   C  12    0.2273287920
   C  13    0.0707449783
   H  14    0.0290911657
   H  15    0.0290911657
   H  16    0.0296183444
   H  17    0.0614306810
   H  18    0.0232341013
   H  19    0.0232341013
   H  20    0.0232341013
   H  21    0.0232341013
   H  22    0.0232341013
   H  23    0.0232341013
   H  24    0.1495482435
   H  25    0.0517542263
   H  26    0.0517542263
   H  27    0.2951129798
   H  28    0.1186475561
   H  29    0.1186475561


BOND ANGLES
  11    1   27   C2   O3   HO    120.000
   8    4   12   C3  Nam   C2    119.999
   8    4   24   C3  Nam   HC    120.001
  12    4   24   C2  Nam   HC    120.001
  13    5   28   C3   N3   HC    119.998
  13    5   29   C3   N3   HC    120.001
  28    5   29   HC   N3   HC    120.002
   7    6    9   C3   C3   C3    120.001
   7    6   10   C3   C3   C3    120.001
   7    6   16   C3   C3   HC     59.999
   9    6   10   C3   C3   C3    119.998
   9    6   16   C3   C3   HC    179.974
  10    6   16   C3   C3   HC     60.002
   6    7    8   C3   C3   C3    120.001
   6    7   14   C3   C3   HC     79.995
   6    7   15   C3   C3   HC    160.002
   8    7   14   C3   C3   HC    160.004
   8    7   15   C3   C3   HC     79.997
  14    7   15   HC   C3   HC     80.007
   4    8    7  Nam   C3   C3    120.001
   4    8   11  Nam   C3   C2    119.999
   4    8   17  Nam   C3   HC     59.999
   7    8   11   C3   C3   C2    120.001
   7    8   17   C3   C3   HC    179.974
  11    8   17   C2   C3   HC     59.999
   6    9   21   C3   C3   HC     90.000
   6    9   22   C3   C3   HC    179.974
   6    9   23   C3   C3   HC     90.000
  21    9   22   HC   C3   HC     90.000
  21    9   23   HC   C3   HC    179.974
  22    9   23   HC   C3   HC     90.000
   6   10   18   C3   C3   HC     89.996
   6   10   19   C3   C3   HC    179.974
   6   10   20   C3   C3   HC     90.004
  18   10   19   HC   C3   HC     90.000
  18   10   20   HC   C3   HC    179.974
  19   10   20   HC   C3   HC     90.000
   1   11    2   O3   C2   O2    119.998
   1   11    8   O3   C2   C3    120.001
   2   11    8   O2   C2   C3    120.001
   3   12    4   O2   C2  Nam    120.001
   3   12   13   O2   C2   C3    119.998
   4   12   13  Nam   C2   C3    120.001
   5   13   12   N3   C3   C2    120.001
   5   13   25   N3   C3   HC     80.006
   5   13   26   N3   C3   HC    160.003
  12   13   25   C2   C3   HC    159.993
  12   13   26   C2   C3   HC     79.996
  25   13   26   HC   C3   HC     79.997


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


CHIRAL ATOMS
   4   12   13   26      0.026