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Ne-Boc-L-lysine
Ne-Boc-L-lysine ID: API-45696
CAS:2418-95-3
Supplier:APIchem

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SMILES:O(C(C)(C)C)C(=O)C(N)CCC[C@H](N)C(=O)O	ChemMol.com
FORMULA: C11H22N2O4
MASS: 246.3034
EXACT MASS: 246.1579572
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   O   3    6.2450     6.9282     0.0000 
   O   4    5.1962     6.2450     1.7321     0.0000 
   N   5    2.6458     2.0000     5.2915     5.0000     0.0000 
   N   6    5.0001     5.2915     2.0000     2.6458     3.4641     0.0000 
   C   7    2.0000     2.6457     4.3589     3.6055     1.7320     3.0000 
   C   8    3.0000     3.4641     3.4641     3.0000     2.0000     2.0000 
   C   9    1.7321     1.7320     5.1962     4.5826     1.0000     3.6056 
   C  10    3.6056     4.3589     2.6458     2.0000     3.0000     1.7321 
   C  11    1.0000     2.0000     7.2111     6.0828     3.4641     6.0000 
   C  12    4.5826     5.1961     1.7321     1.7320     3.6055     1.0001 
   C  13    1.0001     1.0000     6.0828     5.2915     1.7320     4.5826 
   C  14    2.0000     2.6458     8.1854     7.0000     4.3589     7.0000 
   C  15    1.4142     2.9093     7.0382     5.7275     4.0576     6.0828 
   C  16    1.4142     1.2394     7.5143     6.5724     3.0880     6.0828 
   C  17    5.2915     6.0827     1.0001     1.0000     4.5826     1.7321 
   H  18    2.1943     3.1512     4.0507     3.1102     2.3451     2.9562 
   H  19    1.4332     2.4059     4.8282     3.8982     2.0295     3.5889 
   H  20    2.9562     3.1022     3.8917     3.5889     1.4332     2.1943 
   H  21    3.5889     3.8917     3.1021     2.9561     2.1944     1.4332 
   H  22    1.8397     1.2346     5.7415     5.1927     0.8743     4.0601 
   H  23    3.8982     4.8281     2.4059     1.4332     3.5889     2.0295 
   H  24    3.1102     4.0506     3.1513     2.1944     2.9561     2.3452 
   H  25    5.1928     5.7415     1.2347     1.8397     4.0601     0.8743 
   H  26    2.0939     3.0874     8.0770     6.7943     4.6402     7.0274 
   H  27    2.6199     3.1408     8.7923     7.5792     4.9339     7.6200 
   H  28    2.0938     2.2884     8.3386     7.2530     4.1517     7.0274 
   H  29    1.0698     2.7584     6.4219     5.1350     3.6234     5.4722 
   H  30    1.9038     3.4981     7.0009     5.5863     4.4985     6.2149 
   H  31    1.9037     3.1762     7.6551     6.3252     4.5352     6.6951 
   H  32    1.9037     1.7777     8.0950     7.0993     3.6932     6.6951 
   H  33    1.9038     1.0063     7.7613     6.9313     3.0021     6.2149 
   H  34    1.0697     0.8249     6.9404     6.0630     2.4901     5.4722 
   H  35    3.1409     2.6200     4.8399     4.7206     0.6201     2.9435 
   H  36    2.8292     1.7732     5.8809     5.6200     0.6200     4.0131 
   H  37    5.6200     5.8808     1.7732     2.8292     4.0130     0.6200 
   H  38    4.7207     4.8399     2.6200     3.1408     2.9436     0.6200 
   H  39    6.7056     7.4716     0.6200     1.8397     5.8809     2.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     1.0000     2.6457     0.0000 
   C  11    3.0000     4.0000     2.6458     4.5826     0.0000 
   C  12    2.6457     1.7320     3.4641     1.0000     5.5677     0.0000 
   C  13    1.7320     2.6457     1.0000     3.4641     1.7321     4.3589 
   C  14    4.0000     5.0000     3.6055     5.5677     1.0000     6.5574 
   C  15    3.1623     4.1231     3.1196     4.5020     1.0000     5.5016 
   C  16    3.1623     4.1231     2.5036     4.8715     1.0000     5.8079 
   C  17    3.4641     2.6457     4.3589     1.7320     6.2450     1.0000 
   H  18    0.6200     1.0813     1.5967     1.4156     3.1671     2.4059 
   H  19    0.6200     1.5968     1.0812     2.1829     2.4267     3.1512 
   H  20    1.0813     0.6200     1.4156     1.5967     3.9400     2.1828 
   H  21    1.5968     0.6200     2.1829     1.0812     4.5875     1.4155 
   H  22    1.6200     2.2901     0.6200     3.2380     2.6009     4.0130 
   H  23    2.1829     1.5967     3.1512     0.6200     4.8385     1.0812 
   H  24    1.4155     1.0812     2.4059     0.6200     4.0630     1.5968 
   H  25    3.2380     2.2901     4.0130     1.6200     6.1810     0.6201 
   H  26    4.0478     5.0383     3.8024     5.5055     1.1766     6.5046 
   H  27    4.6200     5.6199     4.2100     6.1809     1.6199     7.1724 
   H  28    4.0477     5.0383     3.5086     5.6972     1.1766     6.6676 
   H  29    2.5816     3.5249     2.6489     3.8824     1.1766     4.8819 
   H  30    3.4095     4.3156     3.5257     4.5627     1.6200     5.5514 
   H  31    3.7556     4.7270     3.6354     5.1217     1.1766     6.1214 
   H  32    3.7556     4.7269     3.1229     5.4494     1.1766     6.3981 
   H  33    3.4095     4.3156     2.6113     5.1411     1.6200     6.0358 
   H  34    2.5816     3.5248     1.8848     4.3054     1.1766     5.2246 
   H  35    1.8397     1.7733     1.4158     2.7431     4.0131     3.2069 
   H  36    2.2901     2.6200     1.4158     3.6200     3.5191     4.2100 
   H  37    3.6200     2.6200     4.2100     2.2901     6.6200     1.4158 
   H  38    2.7431     1.7733     3.2069     1.8397     5.7153     1.4158 
   H  39    4.8708     4.0131     5.7415     3.1408     7.6541     2.2901 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6458     0.0000 
   C  15    2.3942     1.4142     0.0000 
   C  16    1.5060     1.4142     2.0000     0.0000 
   C  17    5.1961     7.2111     6.0445     6.5927     0.0000 
   H  18    2.1828     4.1527     3.1320     3.5002     3.1022     0.0000 
   H  19    1.4155     3.4239     2.5426     2.7042     3.8917     0.7971 
   H  20    2.4059     4.9303     4.2124     3.9118     3.1512     1.4516 
   H  21    3.1512     5.5866     4.7402     4.6499     2.4059     1.6889 
   H  22    0.8743     3.4849     3.2512     2.2268     4.9340     2.2128 
   H  23    3.8917     5.7988     4.6323     5.2311     1.4155     1.7321 
   H  24    3.1021     5.0341     3.9181     4.4344     2.1829     0.9350 
   H  25    4.9340     7.1725     6.1215     6.3982     0.8743     3.0232 
   H  26    2.9083     0.6200     1.0698     1.9037     7.0878     4.1076 
   H  27    3.2380     0.6200     1.9037     1.9037     7.8143     4.7669 
   H  28    2.5121     0.6200     1.9037     1.0697     7.3845     4.2880 
   H  29    2.0632     1.9037     0.6200     2.0939     5.4296     2.5180 
   H  30    2.9036     1.9038     0.6201     2.6200     6.0010     3.2675 
   H  31    2.8243     1.0697     0.6200     2.0938     6.6603     3.7479 
   H  32    2.1242     1.0698     2.0939     0.6200     7.1615     4.0607 
   H  33    1.6789     1.9038     2.6200     0.6201     6.8729     3.8253 
   H  34    0.8902     1.9037     2.0938     0.6200     6.0339     2.9635 
   H  35    2.2901     4.9340     4.5353     3.6933     4.2029     2.3981 
   H  36    1.8396     4.3318     4.2335     2.9743     5.1927     2.9097 
   H  37    5.1927     7.6200     6.6951     6.6951     1.8397     3.5651 
   H  38    4.2029     6.7115     5.8940     5.7088     2.2901     2.8259 
   H  39    6.6018     8.6142     7.4194     8.0077     1.4158     4.5178 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.6889     0.0000 
   H  21    2.2064     0.7971     0.0000 
   H  22    1.6309     1.8777     2.6726     0.0000 
   H  23    2.5292     2.2063     1.6888     3.7599     0.0000 
   H  24    1.7320     1.6888     1.4515     3.0231     0.7971     0.0000 
   H  25    3.7600     2.6726     1.8777     4.5380     1.6309     2.2129 
   H  26    3.4416     5.0448     5.6443     3.7774     5.6727     4.9386 
   H  27    4.0429     5.5460     6.2062     4.0601     6.4003     5.6413 
   H  28    3.5172     4.8924     5.5975     3.2847     5.9868     5.2022 
   H  29    1.9626     3.6473     4.1439     2.8704     4.0161     3.2983 
   H  30    2.7975     4.4862     4.9353     3.7329     4.6099     3.9546 
   H  31    3.1379     4.7912     5.3419     3.6973     5.2494     4.5380 
   H  32    3.2702     4.5291     5.2619     2.8387     5.7846     4.9905 
   H  33    3.0332     4.0212     4.7941     2.2008     5.5516     4.7566 
   H  34    2.1678     3.2955     4.0402     1.6209     4.6942     3.8975 
   H  35    2.2860     1.1541     1.7992     1.4674     3.3572     2.8258 
   H  36    2.4959     2.0484     2.7952     1.0000     4.2079     3.5650 
   H  37    4.2080     2.7951     2.0484     4.6468     2.4959     2.9097 
   H  38    3.3573     1.7992     1.1541     3.6056     2.2860     2.3981 
   H  39    5.3075     4.4690     3.6870     6.3006     2.8161     3.5956 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    7.1243     0.0000 
   H  27    7.7883     0.8768     0.0000 
   H  28    7.2734     1.2399     0.8768     0.0000 
   H  29    5.5017     1.6639     2.4530     2.2910     0.0000 
   H  30    6.1663     1.4143     2.2910     2.4531     0.8768     0.0000 
   H  31    6.7413     0.5374     1.4142     1.6639     1.2399     0.8769 
   H  32    6.9935     1.6639     1.4142     0.5374     2.3532     2.6924 
   H  33    6.6057     2.4531     2.2910     1.4142     2.6924     3.2401 
   H  34    5.8080     2.2910     2.4530     1.6639     2.0000     2.6923 
   H  35    3.6055     5.1843     5.5188     4.7520     4.0577     4.9337 
   H  36    4.6469     4.6864     4.8707     4.0417     3.8693     4.7287 
   H  37    1.0000     7.6452     8.2400     7.6451     6.0828     6.8153 
   H  38    1.4674     6.7893     7.3297     6.6905     5.2979     6.0851 
   H  39    1.8397     8.4721     9.2137     8.7978     6.8094     7.3388 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.0000     0.0000 
   H  33    2.6923     0.8768     0.0000 
   H  34    2.3531     1.2399     0.8769     0.0000 
   H  35    5.0440     4.3027     3.6218     3.0881     0.0000 
   H  36    4.6521     3.5449     2.7672     2.4280     1.0739     0.0000 
   H  37    7.3087     7.3087     6.8154     6.0828     3.4641     4.5380 
   H  38    6.4945     6.3270     5.7922     5.0912     2.3902     3.4641 
   H  39    8.0309     8.5774     8.2802     7.4460     5.4428     6.4759 

              H  37      H  38      H  39
              ---------------------------------
   H  37    0.0000 
   H  38    1.0739     0.0000 
   H  39    2.3716     3.2400     0.0000 



ATOMIC CHARGES
   O   1   -0.4578297319
   O   2   -0.2490658370
   O   3   -0.4795343385
   O   4   -0.2492542541
   N   5   -0.3183968522
   N   6   -0.3184009093
   C   7   -0.0273049135
   C   8   -0.0492155421
   C   9    0.1034249036
   C  10   -0.0273099146
   C  11    0.1052427578
   C  12    0.1032428425
   C  13    0.3245893052
   C  14   -0.0253678794
   C  15   -0.0253678794
   C  16   -0.0253678794
   C  17    0.3217129723
   H  18    0.0285508974
   H  19    0.0285508974
   H  20    0.0266496825
   H  21    0.0266496825
   H  22    0.0573911463
   H  23    0.0285508427
   H  24    0.0285508427
   H  25    0.0573862123
   H  26    0.0267776009
   H  27    0.0267776009
   H  28    0.0267776009
   H  29    0.0267776009
   H  30    0.0267776009
   H  31    0.0267776009
   H  32    0.0267776009
   H  33    0.0267776009
   H  34    0.0267776009
   H  35    0.1189553584
   H  36    0.1189553584
   H  37    0.1189553102
   H  38    0.1189553102
   H  39    0.2951032010


BOND ANGLES
  11    1   13   C3   O3   C2    120.001
  17    3   39   C2   O3   HO    119.998
   9    5   35   C3   N3   HC    120.002
   9    5   36   C3   N3   HC    120.001
  35    5   36   HC   N3   HC    119.997
  12    6   37   C3   N3   HC    120.000
  12    6   38   C3   N3   HC    119.998
  37    6   38   HC   N3   HC    120.002
   8    7    9   C3   C3   C3    120.001
   8    7   18   C3   C3   HC     80.004
   8    7   19   C3   C3   HC    160.002
   9    7   18   C3   C3   HC    159.996
   9    7   19   C3   C3   HC     79.997
  18    7   19   HC   C3   HC     79.999
   7    8   10   C3   C3   C3    120.001
   7    8   20   C3   C3   HC     80.004
   7    8   21   C3   C3   HC    160.002
  10    8   20   C3   C3   HC    159.996
  10    8   21   C3   C3   HC     79.997
  20    8   21   HC   C3   HC     79.999
   5    9    7   N3   C3   C3    120.001
   5    9   13   N3   C3   C2    119.999
   5    9   22   N3   C3   HC     59.999
   7    9   13   C3   C3   C2    120.001
   7    9   22   C3   C3   HC    179.974
  13    9   22   C2   C3   HC     59.999
   8   10   12   C3   C3   C3    120.001
   8   10   23   C3   C3   HC    160.004
   8   10   24   C3   C3   HC     79.997
  12   10   23   C3   C3   HC     79.995
  12   10   24   C3   C3   HC    160.002
  23   10   24   HC   C3   HC     80.007
   1   11   14   O3   C3   C3    179.974
   1   11   15   O3   C3   C3     90.000
   1   11   16   O3   C3   C3     90.000
  14   11   15   C3   C3   C3     90.000
  14   11   16   C3   C3   C3     90.000
  15   11   16   C3   C3   C3    179.974
   6   12   10   N3   C3   C3    120.001
   6   12   17   N3   C3   C2    119.998
   6   12   25   N3   C3   HC     59.995
  10   12   17   C3   C3   C2    120.001
  10   12   25   C3   C3   HC    179.974
  17   12   25   C2   C3   HC     60.003
   1   13    2   O3   C2   O2    119.998
   1   13    9   O3   C2   C3    120.001
   2   13    9   O2   C2   C3    120.001
  11   14   26   C3   C3   HC     90.001
  11   14   27   C3   C3   HC    179.974
  11   14   28   C3   C3   HC     89.999
  26   14   27   HC   C3   HC     90.000
  26   14   28   HC   C3   HC    179.974
  27   14   28   HC   C3   HC     90.000
  11   15   29   C3   C3   HC     90.001
  11   15   30   C3   C3   HC    179.974
  11   15   31   C3   C3   HC     89.999
  29   15   30   HC   C3   HC     89.995
  29   15   31   HC   C3   HC    179.974
  30   15   31   HC   C3   HC     90.005
  11   16   32   C3   C3   HC     90.001
  11   16   33   C3   C3   HC    179.974
  11   16   34   C3   C3   HC     89.999
  32   16   33   HC   C3   HC     89.995
  32   16   34   HC   C3   HC    179.974
  33   16   34   HC   C3   HC     90.005
   3   17    4   O3   C2   O2    120.001
   3   17   12   O3   C2   C3    119.998
   4   17   12   O2   C2   C3    120.001


TORSION ANGLES
  13    1   11   14      0.026
  13    1   11   15    179.974
  13    1   11   16      0.026
  11    1   13    2      0.026
  11    1   13    9    179.974
  39    3   17    4      0.026
  39    3   17   12    179.974
  35    5    9    7      0.026
  35    5    9   13    179.974
  35    5    9   22    179.974
  36    5    9    7    179.974
  36    5    9   13      0.026
  36    5    9   22      0.026
  10   12    6   37    179.974
  10   12    6   38      0.026
  17   12    6   37      0.026
  17   12    6   38    179.974
  25   12    6   37      0.026
  25   12    6   38    179.974
   9    7    8   10    179.974
   9    7    8   20      0.026
   9    7    8   21      0.026
  18    7    8   10      0.026
  18    7    8   20    179.974
  18    7    8   21    179.974
  19    7    8   10      0.026
  19    7    8   20    179.974
  19    7    8   21    179.974
   8    7    9    5      0.026
   8    7    9   13    179.974
   8    7    9   22    180.000
  18    7    9    5    179.974
  18    7    9   13      0.026
  18    7    9   22    180.000
  19    7    9    5    179.974
  19    7    9   13      0.026
  19    7    9   22    180.000
   7    8   10   12    179.974
   7    8   10   23      0.026
   7    8   10   24      0.026
  20    8   10   12      0.026
  20    8   10   23    179.974
  20    8   10   24    179.974
  21    8   10   12      0.026
  21    8   10   23    179.974
  21    8   10   24    179.974
   5    9   13    1    179.974
   5    9   13    2      0.026
   7    9   13    1      0.026
   7    9   13    2    179.974
  22    9   13    1    179.974
  22    9   13    2      0.026
   8   10   12    6      0.026
   8   10   12   17    179.974
   8   10   12   25      0.026
  23   10   12    6    179.974
  23   10   12   17      0.026
  23   10   12   25    179.974
  24   10   12    6    179.974
  24   10   12   17      0.026
  24   10   12   25    179.974
   1   11   14   26    179.974
   1   11   14   27      0.026
   1   11   14   28      0.026
  15   11   14   26      0.026
  15   11   14   27    179.974
  15   11   14   28    179.974
  16   11   14   26    179.974
  16   11   14   27      0.026
  16   11   14   28      0.026
   1   11   15   29      0.026
   1   11   15   30      0.026
   1   11   15   31    179.974
  14   11   15   29    179.974
  14   11   15   30    179.974
  14   11   15   31      0.026
  16   11   15   29    180.000
  16   11   15   30    180.000
  16   11   15   31    180.000
   1   11   16   32    179.974
   1   11   16   33    179.974
   1   11   16   34      0.026
  14   11   16   32      0.026
  14   11   16   33      0.026
  14   11   16   34    179.974
  15   11   16   32    180.000
  15   11   16   33    180.000
  15   11   16   34    180.000
   6   12   17    3      0.026
   6   12   17    4    179.974
  10   12   17    3    179.974
  10   12   17    4      0.026
  25   12   17    3      0.026
  25   12   17    4    179.974


CHIRAL ATOMS
  25   12   17    4    179.974
  25   12   17    4    179.974