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N-Boc-(2S,3S)-(-)-2-Amino-3-methyl-1-pentanol
N-Boc-(2S,3S)-(-)-2-Amino-3-methyl-1-pentanol ID: API-28702
CAS:106946-74-1
Supplier:APIchem

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SMILES:O(C(C)(C)C)C(=O)N[C@@H]([C@H](CC)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    4.0001     0.0000 
   O   3    2.6458     1.7321     0.0000 
   O   4    1.7321     2.6458     1.0000     0.0000 
   N   5    1.7321     2.6458     2.0000     1.7320     0.0000 
   C   6    3.4642     2.0000     2.6458     3.0000     1.7321     0.0000 
   C   7    2.6458     1.7321     1.7320     2.0000     1.0000     1.0001 
   C   8    4.3590     1.7320     3.0000     3.6055     2.6458     1.0000 
   C   9    3.6056     3.0000     3.4641     3.6056     2.0000     1.0000 
   C  10    1.0000     4.5826     3.0000     2.0000     2.6458     4.3590 
   C  11    5.1962     2.6457     4.0000     4.5826     3.4641     1.7320 
   C  12    3.0000     1.0001     1.0000     1.7320     1.7320     1.7321 
   C  13    1.0001     3.0000     1.7320     1.0000     1.0000     2.6458 
   C  14    2.0000     5.2915     3.6055     2.6458     3.6055     5.2915 
   C  15    1.4142     5.3785     3.8982     2.9093     3.1196     4.8440 
   C  16    1.4142     3.8823     2.1918     1.2394     2.5036     4.0665 
   H  17    2.9436     2.3716     2.6008     2.7430     1.2347     0.6201 
   H  18    2.6009     2.2901     2.2901     2.3715     0.8743     0.8744 
   H  19    4.8282     1.6278     3.1671     3.8981     3.1512     1.5967 
   H  20    4.0507     1.1266     2.4267     3.1101     2.4059     1.0812 
   H  21    3.0149     3.0634     3.1995     3.1879     1.4956     1.1766 
   H  22    3.8243     3.6200     4.0131     4.0601     2.3716     1.6200 
   H  23    4.2048     3.0634     3.8121     4.0751     2.5559     1.1766 
   H  24    1.8397     3.1408     2.6200     2.2901     0.6200     1.8397 
   H  25    4.9156     2.9083     4.0477     4.5067     3.1995     1.5200 
   H  26    5.7415     3.2379     4.6200     5.1927     4.0130     2.2900 
   H  27    5.5323     2.5121     4.0478     4.7390     3.8121     2.1114 
   H  28    1.0698     3.4258     1.8243     0.8248     1.8847     3.4584 
   H  29    1.9038     3.5215     1.7907     1.0063     2.6113     4.0017 
   H  30    1.9037     4.3791     2.6548     1.7777     3.1229     4.6777 
   H  31    1.9037     5.7474     4.1762     3.1762     3.6354     5.3674 
   H  32    1.9038     5.9033     4.4769     3.4981     3.5257     5.2189 
   H  33    1.0697     5.0589     3.7041     2.7583     2.6488     4.3461 
   H  34    2.0938     4.9081     3.1879     2.2884     3.5086     5.1222 
   H  35    2.6199     5.7745     4.0601     3.1408     4.2100     5.8809 
   H  36    2.0939     5.7167     4.0750     3.0874     3.8024     5.5256 
   H  37    4.3434     0.6200     1.8397     2.8292     3.1408     2.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.7321     1.7320     0.0000 
   C  10    3.4641     5.1962     4.5826     0.0000 
   C  11    2.6458     1.0000     2.0000     6.0828     0.0000 
   C  12    1.0000     2.0000     2.6458     3.6055     3.0000     0.0000 
   C  13    1.7320     3.4641     3.0000     1.7321     4.3589     2.0000 
   C  14    4.3589     6.0828     5.5678     1.0000     7.0000     4.3589 
   C  15    4.0576     5.7617     4.8716     1.0000     6.5724     4.3813 
   C  16    3.0880     4.7754     4.5020     1.0000     5.7275     2.9671 
   H  17    0.8743     1.6200     0.8743     3.8787     2.2901     1.8397 
   H  18    0.6200     1.8397     1.2347     3.5191     2.6009     1.6200 
   H  19    2.1829     0.6199     2.3450     5.6148     1.0812     2.1944 
   H  20    1.4155     0.6200     2.0295     4.8210     1.5968     1.4332 
   H  21    1.5201     2.1114     0.6200     4.0019     2.5558     2.5121 
   H  22    2.2901     2.2901     0.6200     4.8213     2.3715     3.2380 
   H  23    2.1115     1.5200     0.6200     5.1725     1.4955     2.9083 
   H  24    1.4158     2.8292     1.7733     2.8292     3.5191     2.2901 
   H  25    2.5121     1.1766     1.4955     5.8449     0.6200     3.0634 
   H  26    3.2380     1.6199     2.3715     6.6486     0.6200     3.6200 
   H  27    2.9083     1.1766     2.5557     6.3723     0.6200     3.0634 
   H  28    2.4900     4.1962     3.8823     1.1766     5.1350     2.4674 
   H  29    3.0021     4.6051     4.5628     1.6200     5.5863     2.6845 
   H  30    3.6932     5.3636     5.1218     1.1766     6.3252     3.5054 
   H  31    4.5352     6.2578     5.4495     1.1766     7.0993     4.7624 
   H  32    4.4985     6.1679     5.1411     1.6200     6.9313     4.9033 
   H  33    3.6233     5.2915     4.3054     1.1766     6.0630     4.0596 
   H  34    4.1517     5.8449     5.5055     1.1766     6.7943     4.0203 
   H  35    4.9339     6.6486     6.1810     1.6199     7.5792     4.8707 
   H  36    4.6402     6.3723     5.6973     1.1766     7.2530     4.7545 
   H  37    2.2901     2.2901     3.6200     4.8213     3.1407     1.4158 

              C  13      C  14      C  15      C  16      H  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 
   H  17    2.2146     4.8399     4.2936     3.6952     0.0000 
   H  18    1.8396     4.4726     3.9717     3.3157     0.3800     0.0000 
   H  19    3.8917     6.4607     6.2405     5.1097     2.2128     2.3955 
   H  20    3.1021     5.6637     5.4647     4.3154     1.6309     1.7254 
   H  21    2.4825     4.9942     4.2577     3.9879     0.6950     0.9138 
   H  22    3.3533     5.8194     4.9903     4.8566     1.4158     1.7321 
   H  23    3.5505     6.1505     5.4870     5.0401     1.3471     1.7271 
   H  24    1.4158     3.8242     3.1085     2.8890     1.2347     1.0000 
   H  25    4.1517     6.7943     6.2545     5.5863     1.9721     2.3258 
   H  26    4.9339     7.5792     7.0993     6.3252     2.8059     3.1408 
   H  27    4.6402     7.2530     6.9313     5.9304     2.7145     2.9814 
   H  28    0.8901     1.9038     2.0939     0.6201     3.0761     2.6970 
   H  29    1.6789     1.9038     2.6200     0.6201     3.7144     3.3372 
   H  30    2.1242     1.0698     2.0939     0.6200     4.3144     3.9348 
   H  31    2.8243     1.0697     0.6200     2.0938     4.8368     4.5015 
   H  32    2.9036     1.9038     0.6201     2.6200     4.6412     4.3452 
   H  33    2.0631     1.9038     0.6201     2.0938     3.7740     3.4719 
   H  34    2.5121     0.6200     1.9037     1.0697     4.7251     4.3482 
   H  35    3.2380     0.6200     1.9037     1.9037     5.4428     5.0727 
   H  36    2.9083     0.6200     1.0698     1.9037     5.0290     4.6766 
   H  37    3.3533     5.4429     5.6786     4.0303     2.9788     2.8736 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    2.7298     2.2545     0.0000 
   H  22    2.8866     2.6367     0.8768     0.0000 
   H  23    2.0774     1.9808     1.2400     0.8768     0.0000 
   H  24    3.3946     2.7169     1.1752     2.0000     2.3826     0.0000 
   H  25    1.5200     1.7880     2.0939     1.7875     0.9261     3.1552 
   H  26    1.6309     2.2128     2.9702     2.6199     1.7874     4.0130 
   H  27    0.8924     1.6344     3.0738     2.9702     2.0938     3.9474 
   H  28    4.5584     3.7615     3.3724     4.2434     4.4204     2.2904 
   H  29    4.8739     4.0942     4.1035     4.9803     5.0565     3.0924 
   H  30    5.6751     4.8851     4.6045     5.4713     5.6597     3.4950 
   H  31    6.7112     5.9249     4.8401     5.5903     6.0611     3.6785 
   H  32    6.6743     5.9137     4.5212     5.1900     5.7610     3.4198 
   H  33    5.7977     5.0387     3.6875     4.3958     4.9239     2.5617 
   H  34    6.1763     5.3830     4.9635     5.8173     6.0625     3.8211 
   H  35    7.0056     6.2095     5.6107     6.4384     6.7600     4.4422 
   H  36    6.7900     5.9955     5.1006     5.8871     6.2985     3.9264 
   H  37    2.0749     1.7102     3.6727     4.2400     3.6727     3.6739 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2399     0.8768     0.0000 
   H  28    4.9770     5.7274     5.3604     0.0000 
   H  29    5.5117     6.1977     5.7275     0.8769     0.0000 
   H  30    6.1976     6.9268     6.5095     1.2400     0.8768     0.0000 
   H  31    6.8061     7.6402     7.4328     2.3532     2.6923     2.0000 
   H  32    6.5724     7.4328     7.3251     2.6924     3.2401     2.6924 
   H  33    5.7169     6.5723     6.4503     2.0000     2.6924     2.3532 
   H  34    6.6403     7.3896     7.0000     1.6640     1.4142     0.5374 
   H  35    7.3896     8.1643     7.8134     2.4531     2.2910     1.4142 
   H  36    7.0000     7.8134     7.5486     2.2910     2.4531     1.6639 
   H  37    3.4624     3.7058     2.9170     3.6457     3.5925     4.4680 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8769     0.0000 
   H  33    1.2400     0.8769     0.0000 
   H  34    1.6639     2.4531     2.2910     0.0000 
   H  35    1.4142     2.2910     2.4531     0.8768     0.0000 
   H  36    0.5374     1.4143     1.6640     1.2399     0.8768     0.0000 
   H  37    5.9972     6.2316     5.4125     5.0048     5.8809     5.9136 

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



ATOMIC CHARGES
   O   1   -0.4446592875
   O   2   -0.4793197991
   O   3   -0.2489023737
   O   4   -0.2264478011
   N   5   -0.2676403879
   C   6   -0.0151803900
   C   7    0.1255822050
   C   8   -0.0511096875
   C   9   -0.0602164274
   C  10    0.1067838310
   C  11   -0.0649635401
   C  12    0.3256196061
   C  13    0.4014278917
   C  14   -0.0253133903
   C  15   -0.0253133903
   C  16   -0.0253133903
   H  17    0.0321246897
   H  18    0.0617910068
   H  19    0.0265911630
   H  20    0.0265911630
   H  21    0.0233113656
   H  22    0.0233113656
   H  23    0.0233113656
   H  24    0.1528564481
   H  25    0.0229866910
   H  26    0.0229866910
   H  27    0.0229866910
   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    0.2951131045


BOND ANGLES
  10    1   13   C3   O3   C2    120.001
  12    2   37   C2   O3   HO    119.998
   7    5   13   C3  Nam   C2    119.999
   7    5   24   C3  Nam   HC    120.001
  13    5   24   C2  Nam   HC    120.001
   7    6    8   C3   C3   C3    120.001
   7    6    9   C3   C3   C3    119.998
   7    6   17   C3   C3   HC     59.995
   8    6    9   C3   C3   C3    120.001
   8    6   17   C3   C3   HC    179.974
   9    6   17   C3   C3   HC     60.003
   5    7    6  Nam   C3   C3    120.001
   5    7   12  Nam   C3   C2    120.001
   5    7   18  Nam   C3   HC     59.999
   6    7   12   C3   C3   C2    119.998
   6    7   18   C3   C3   HC     60.002
  12    7   18   C2   C3   HC    179.974
   6    8   11   C3   C3   C3    119.999
   6    8   19   C3   C3   HC    160.002
   6    8   20   C3   C3   HC     79.993
  11    8   19   C3   C3   HC     80.000
  11    8   20   C3   C3   HC    160.009
  19    8   20   HC   C3   HC     80.009
   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
   1   10   14   O3   C3   C3    179.974
   1   10   15   O3   C3   C3     90.000
   1   10   16   O3   C3   C3     90.000
  14   10   15   C3   C3   C3     90.000
  14   10   16   C3   C3   C3     90.000
  15   10   16   C3   C3   C3    179.974
   8   11   25   C3   C3   HC     89.999
   8   11   26   C3   C3   HC    179.974
   8   11   27   C3   C3   HC     90.001
  25   11   26   HC   C3   HC     90.000
  25   11   27   HC   C3   HC    179.974
  26   11   27   HC   C3   HC     90.000
   2   12    3   O3   C2   O2    120.001
   2   12    7   O3   C2   C3    119.998
   3   12    7   O2   C2   C3    120.001
   1   13    4   O3   C2   O2    119.998
   1   13    5   O3   C2  Nam    120.001
   4   13    5   O2   C2  Nam    120.001
  10   14   34   C3   C3   HC     89.999
  10   14   35   C3   C3   HC    179.974
  10   14   36   C3   C3   HC     90.001
  34   14   35   HC   C3   HC     90.000
  34   14   36   HC   C3   HC    179.974
  35   14   36   HC   C3   HC     90.000
  10   15   31   C3   C3   HC     89.999
  10   15   32   C3   C3   HC    179.974
  10   15   33   C3   C3   HC     89.996
  31   15   32   HC   C3   HC     90.005
  31   15   33   HC   C3   HC    179.974
  32   15   33   HC   C3   HC     90.000
  10   16   28   C3   C3   HC     90.004
  10   16   29   C3   C3   HC    179.974
  10   16   30   C3   C3   HC     90.001
  28   16   29   HC   C3   HC     90.000
  28   16   30   HC   C3   HC    179.974
  29   16   30   HC   C3   HC     89.995


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


CHIRAL ATOMS
  15   10   16   30    179.974
  15   10   16   30    179.974