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N6-Trifluoroacetyl-L-lysyl-L-proline
N6-Trifluoroacetyl-L-lysyl-L-proline ID: API-28936
CAS:103300-89-6
Supplier:APIchem

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SMILES:C(=O)([C@H]1N(CCC1)C(=O)[C@@H](N)CCCCNC(=O)C(F)(F)F)O	ChemMol.com
FORMULA: C13H20F3N3O4
MASS: 339.3108
EXACT MASS: 339.1405908
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    2.7140     0.0000 
   C   3    1.5230     1.5229     0.0000 
   C   4    2.7140     2.4643     1.5230     0.0000 
   C   5    3.9408     2.4643     2.4642     1.5230     0.0000 
   C   6    3.9409     1.5230     2.4642     2.4642     1.5230     0.0000 
   O   7    1.5231     4.0766     2.6380     3.1809     4.6616     5.0743 
   O   8    1.5230     3.1808     2.6379     4.0765     5.0742     4.6616 
   C   9    3.3133     1.5230     2.7139     3.9409     3.9409     2.7140 
   N  10    5.6638     3.0460     4.5634     5.1485     4.2979     2.7971 
   C  11    4.8306     2.6379     4.0765     5.0742     4.6616     3.1809 
   C  12    5.8230     4.0295     5.3501     6.4935     6.1764     4.7035 
   C  13    7.2953     5.2758     6.6958     7.7033     7.1628     5.6421 
   C  14    8.4115     6.6386     7.9874     9.0949     8.6418     7.1272 
   C  15    9.8501     7.9137     9.3256    10.3368     9.7364     8.2138 
   N  16   11.0234     9.2641    10.6250    11.7126    11.1862     9.6638 
   O  17    3.0320     2.6379     3.1808     4.6616     5.0742     4.0766 
   C  18   12.4397    10.5516    11.9590    12.9721    12.3372    10.8174 
   O  19   12.7863    10.6609    12.1335    13.0013    12.2044    10.7108 
   C  20   13.6453    11.8950    13.2627    14.3377    13.7659    12.2433 
   F  21   14.9091    13.2772    14.6089    15.7322    15.2129    13.6901 
   F  22   13.5797    12.0884    13.3660    14.5523    14.1321    12.6155 
   F  23   15.0462    13.1896    14.5941    15.6084    14.9511    13.4345 

              O   7      O   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.6379     0.0000 
   C   9    4.8307     3.0319     0.0000 
   N  10    7.0999     5.6537     2.6379     0.0000 
   C  11    6.3427     4.4851     1.5230     1.5230     0.0000 
   C  12    7.3421     5.1137     2.6380     2.6379     1.5230     0.0000 
   C  13    8.8181     6.6356     4.0295     3.0460     2.6379     1.5230 
   C  14    9.9194     7.5515     5.2759     4.5690     4.0295     2.6379 
   C  15   11.3668     9.0479     6.6386     5.4912     5.2758     4.0294 
   N  16   12.5219    10.0904     7.9138     6.9793     6.6386     5.2758 
   O  17    4.4851     2.0744     1.5230     4.0295     2.6379     3.0461 
   C  18   13.9487    11.5591     9.2641     8.0589     7.9137     6.6385 
   O  19   14.3089    12.0607     9.5111     7.9137     8.0589     6.9792 
   C  20   15.1367    12.6698    10.5517     9.5111     9.2641     7.9137 
   F  21   16.3802    13.8591    11.8951    10.9826    10.6610     9.2641 
   F  22   15.0300    12.4754    10.6610     9.9870     9.5111     8.0589 
   F  23   16.5484    14.1168    11.8951    10.6610    10.5517     9.2641 

              C  13      C  14      C  15      N  16      O  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.5230     0.0000 
   C  15    2.6379     1.5230     0.0000 
   N  16    4.0295     2.6379     1.5230     0.0000 
   O  17    4.5690     5.4913     6.9793     8.0590     0.0000 
   C  18    5.2758     4.0294     2.6379     1.5230     9.5111     0.0000 
   O  19    5.4912     4.5689     3.0460     2.6379     9.9870     1.5230 
   C  20    6.6386     5.2758     4.0295     2.6379    10.6610     1.5230 
   F  21    8.0590     6.6386     5.4913     4.0295    11.8951     3.0461 
   F  22    6.9793     5.4912     4.5690     3.0460    10.5517     2.6379 
   F  23    7.9138     6.6386     5.2759     4.0295    12.0885     2.6380 

              O  19      C  20      F  21      F  22      F  23
              -------------------------------------------------------
   O  19    0.0000 
   C  20    2.6379     0.0000 
   F  21    4.0295     1.5230     0.0000 
   F  22    4.0295     1.5230     1.5230     0.0000 
   F  23    3.0461     1.5230     1.5230     2.6379     0.0000 



ATOMIC CHARGES
   C   1    0.3824585203
   N   2   -0.2701478637
   C   3    0.1790660280
   C   4    0.0332212162
   C   5    0.0238008150
   C   6    0.0939892778
   O   7   -0.2438166861
   O   8   -0.2438166861
   C   9    0.2434330472
   N  10   -0.1231217934
   C  11    0.1678134211
   C  12    0.0284280186
   C  13    0.0038134740
   C  14    0.0234930604
   C  15    0.1154155060
   N  16   -0.1983528979
   O  17   -0.2733029805
   C  18    0.3367193747
   O  19   -0.2641996277
   C  20    0.4711196801
   F  21   -0.1620043014
   F  22   -0.1620043014
   F  23   -0.1620043014


BOND ANGLES
   3    1    7   C3  Cac O.co2    120.004
   3    1    8   C3  Cac O.co2    119.999
   7    1    8 O.co2  Cac O.co2    119.997
   3    2    6   C3  Nam   C3    107.998
   3    2    9   C3  Nam   C2    126.001
   6    2    9   C3  Nam   C2    126.001
   1    3    2  Cac   C3  Nam    126.000
   2    3    4  Nam   C3   C3    108.002
   1    3    4  Cac   C3   C3    125.997
   3    4    5   C3   C3   C3    107.998
   4    5    6   C3   C3   C3    108.003
   2    6    5  Nam   C3   C3    107.998
  11    9   17   C3   C2   O2    119.999
   2    9   11  Nam   C2   C3    120.000
   2    9   17  Nam   C2   O2    120.001
   9   11   10   C2   C3   N3    119.999
  10   11   12   N3   C3   C3    119.999
   9   11   12   C2   C3   C3    120.002
  11   12   13   C3   C3   C3    120.000
  12   13   14   C3   C3   C3    120.000
  13   14   15   C3   C3   C3    120.000
  14   15   16   C3   C3  Nam    120.000
  15   16   18   C3  Nam   C2    120.000
  19   18   20   O2   C2   C3    119.999
  16   18   19  Nam   C2   O2    120.001
  16   18   20  Nam   C2   C3    120.000
  18   20   21   C2   C3    F    179.974
  18   20   22   C2   C3    F    119.999
  18   20   23   C2   C3    F    120.002
  21   20   22    F   C3    F     60.001
  21   20   23    F   C3    F     59.998
  22   20   23    F   C3    F    119.999


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


CHIRAL ATOMS
  15   16   18   20    179.974
  15   16   18   20    179.974