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N-Boc-L-lysine methyl ester hydrochloride
N-Boc-L-lysine methyl ester hydrochloride ID: API-45645
CAS:2389-48-2
Supplier:APIchem

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SMILES:C(=O)(OC(C)(C)C)NCCCC[C@@H](C(=O)OC)N.Cl	ChemMol.com
FORMULA: C12H25ClN2O4
MASS: 296.7909
EXACT MASS: 296.1502850
INTERATOMIC DISTANCES

              C   1      C   2      O   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    3.2326     0.0000 
   O   3    0.7396     3.3995     0.0000 
   O   4    0.7417     3.8496     1.2859     0.0000 
   O   5    3.8595     0.7459     3.9319     4.5135     0.0000 
   C   6    1.2834     4.1289     0.7406     1.4885     4.6376     0.0000 
   N   7    0.7442     2.5683     1.2876     1.2813     3.2381     1.9647 
   C   8    2.5747     0.7334     2.6824     3.2343     1.2848     3.4059 
   O   9    3.4032     0.7489     3.7144     3.9229     1.2910     4.4550 
   N  10    2.6752     1.2751     2.5747     3.3978     1.4817     3.2376 
  Cl  11    1.7754     2.3467     1.4377     2.5121     2.7086     2.0308 
   C  12    1.7741     4.0765     1.0485     2.1634     4.4852     0.7442 
   C  13    1.9647     4.8650     1.4848     1.9726     5.3558     0.7442 
   C  14    1.1223     4.3143     1.0554     0.9262     4.9030     0.7479 
   C  15    1.2918     2.6710     1.9677     1.4833     3.4010     2.5751 
   C  16    1.9658     1.2813     2.2296     2.5683     1.9650     2.9702 
   C  17    4.1387     1.2959     4.4607     4.6347     1.4906     5.2013 
   C  18    1.9689     2.2251     2.5751     2.2239     2.9709     3.2384 
   C  19    2.2255     1.4876     2.6758     2.6676     2.2334     3.3994 
   H  20    2.0166     3.0530     1.4269     2.6880     3.3420     1.7707 

              N   7      C   8      O   9      N  10     Cl  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.9665     0.0000 
   O   9    2.6765     1.2834     0.0000 
   N  10    2.2252     0.7396     1.9603     0.0000 
  Cl  11    1.6585     1.6272     2.8792     1.2423     0.0000 
   C  12    2.3153     3.3435     4.5142     3.0185     1.7779     0.0000 
   C  13    2.6798     4.1387     5.1992     3.9312     2.7005     1.0525 
   C  14    1.8644     3.6267     4.5219     3.6038     2.4931     1.4922 
   C  15    0.7432     2.2251     2.5668     2.6712     2.3451     3.0141 
   C  16    1.2870     0.7418     1.4848     1.2797     1.5764     3.0587 
   C  17    3.4059     1.9647     0.7463     2.5709     3.5871     5.2516 
   C  18    1.2876     1.9632     1.9611     2.5670     2.5981     3.5969 
   C  19    1.4813     1.2870     1.2891     1.9606     2.2880     3.6126 
   H  20    2.1517     2.3485     3.6141     1.8616     0.7417     1.2783 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0537     0.0000 
   C  15    3.2426     2.3002     0.0000 
   C  16    3.7144     3.0681     1.4834     0.0000 
   C  17    5.9455     5.2595     3.2351     2.2311     0.0000 
   C  18    3.9336     3.0255     0.7406     1.2873     2.5725     0.0000 
   C  19    4.1330     3.3443     1.2777     0.7439     1.9716     0.7375 
   H  20    2.3107     2.4009     2.8863     2.3097     4.3131     3.2464 

              C  19      H  20
              ----------------------
   C  19    0.0000 
   H  20    3.0050     0.0000 



ATOMIC CHARGES
   C   1    0.4209008377
   C   2    0.3346548058
   O   3   -0.4407971813
   O   4   -0.2245671588
   O   5   -0.2484968371
   C   6    0.1378771149
   N   7   -0.1687322264
   C   8    0.1900057490
   O   9   -0.4434089308
   N  10   -0.1209789962
  Cl  11   -0.1453996612
   C  12    0.0437421792
   C  13    0.0437421792
   C  14    0.0437421792
   C  15    0.1186632804
   C  16    0.0305102523
   C  17    0.2556473843
   C  18    0.0236103572
   C  19    0.0038850111
   H  20    0.1453996612


BOND ANGLES
   3    1    4   O3   C2   O2    120.466
   3    1    7   O3   C2  Nam    120.386
   4    1    7   O2   C2  Nam    119.148
   5    2    8   O2   C2   C3    120.584
   8    2    9   C3   C2   O3    119.956
   5    2    9   O2   C2   O3    119.460
   1    3    6   C2   O3   C3    120.228
   3    6   12   O3   C3   C3     89.842
   3    6   13   O3   C3   C3    179.842
   3    6   14   O3   C3   C3     90.315
  12    6   13   C3   C3   C3     90.000
  12    6   14   C3   C3   C3    179.843
  13    6   14   C3   C3   C3     89.843
   1    7   15   C2  Nam   C3    120.551
   2    8   16   C2   C3   C3    120.589
   2    8   10   C2   C3   N3    119.911
  10    8   16   N3   C3   C3    119.500
   2    9   17   C2   O3   C3    120.150
   7   15   18  Nam   C3   C3    120.392
   8   16   19   C3   C3   C3    120.051
  15   18   19   C3   C3   C3    119.633
  16   19   18   C3   C3   C3    120.690


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


CHIRAL ATOMS
  16   19   18   15      0.026