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N-Boc-D-Valino
N-Boc-D-Valino ID: API-28743
CAS:106391-87-1
Supplier:APIchem

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SMILES:O(C(C)(C)C)C(=O)N[C@H](C(C)C)C(=O)O	ChemMol.com
FORMULA: C10H19NO4
MASS: 217.2622
EXACT MASS: 217.1314081
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.3590     0.0000 
   O   3    3.6055     1.7321     0.0000 
   O   4    1.7321     3.6055     3.6055     0.0000 
   N   5    1.7321     2.6458     2.0000     1.7320     0.0000 
   C   6    3.0000     2.0000     2.6457     1.7320     1.7320     0.0000 
   C   7    2.6458     1.7321     1.7320     2.0000     1.0000     1.0000 
   C   8    1.0000     5.1962     4.5826     2.0000     2.6458     3.6055 
   C   9    4.0000     1.7321     3.0000     2.6457     2.6457     1.0000 
   C  10    2.6458     3.0000     3.4641     1.0000     2.0000     1.0000 
   C  11    2.0000     6.0828     5.5677     2.6458     3.6055     4.3589 
   C  12    1.4142     5.7617     4.8715     2.9093     3.1196     4.3813 
   C  13    1.4142     4.7754     4.5020     1.2394     2.5036     2.9671 
   C  14    3.4641     1.0001     1.0000     2.9999     1.7320     1.7320 
   C  15    1.0001     3.4641     2.9999     1.0000     1.0000     2.0000 
   H  16    3.3533     2.3716     3.2380     1.8396     2.2901     0.6200 
   H  17    2.6009     1.8397     1.2346     2.3715     0.8743     1.6200 
   H  18    3.2567     3.0634     3.8121     1.5678     2.5558     1.1766 
   H  19    2.6008     3.6201     4.0130     0.8743     2.3716     1.6200 
   H  20    2.0404     3.0634     3.1995     0.5572     1.4956     1.1766 
   H  21    4.0478     1.1121     2.4825     2.9082     2.5121     1.1766 
   H  22    4.6201     1.8397     3.3533     3.2380     3.2380     1.6200 
   H  23    4.0477     2.3521     3.5505     2.5120     2.9083     1.1766 
   H  24    1.8397     2.8292     1.7732     2.2901     0.6200     2.2901 
   H  25    2.0938     5.8449     5.5054     2.2884     3.5086     4.0203 
   H  26    2.6199     6.6486     6.1809     3.1408     4.2100     4.8707 
   H  27    2.0939     6.3723     5.6972     3.0874     3.8024     4.7545 
   H  28    1.9037     6.2578     5.4494     3.1762     3.6354     4.7624 
   H  29    1.9038     6.1679     5.1410     3.4981     3.5257     4.9033 
   H  30    1.0698     5.2916     4.3054     2.7584     2.6489     4.0596 
   H  31    1.0697     4.1963     3.8823     0.8249     1.8848     2.4675 
   H  32    1.9038     4.6051     4.5627     1.0063     2.6113     2.6845 
   H  33    1.9037     5.3636     5.1217     1.7777     3.1229     3.5054 
   H  34    4.8708     0.6200     1.8397     4.2100     3.1408     2.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    1.7320     4.5826     0.0000 
   C  10    1.7320     3.0000     1.7320     0.0000 
   C  11    4.3589     1.0000     5.2915     3.6055     0.0000 
   C  12    4.0576     1.0000     5.3785     3.8982     1.4142     0.0000 
   C  13    3.0880     1.0000     3.8822     2.1918     1.4142     2.0000 
   C  14    1.0000     4.3589     2.0000     2.6457     5.2915     4.8439 
   C  15    1.7320     1.7321     2.9999     1.7320     2.6458     2.3942 
   H  16    1.6200     3.8242     0.8743     0.8743     4.4726     4.6791 
   H  17    0.6200     3.5191     2.2901     2.2901     4.4726     3.9717 
   H  18    2.1114     3.5505     1.5200     0.6200     4.0750     4.4768 
   H  19    2.2901     2.7430     2.2901     0.6201     3.2069     3.7041 
   H  20    1.5200     2.4825     2.1114     0.6200     3.1879     3.3345 
   H  21    1.5200     4.7390     0.6200     2.1114     5.5255     5.4558 
   H  22    2.2901     5.1928     0.6201     2.2901     5.8809     5.9972 
   H  23    2.1114     4.5067     0.6200     1.5200     5.1221     5.3720 
   H  24    1.4158     2.8292     3.1407     2.6200     3.8242     3.1085 
   H  25    4.1517     1.1766     4.9080     3.1879     0.6200     1.9037 
   H  26    4.9339     1.6199     5.7744     4.0601     0.6200     1.9037 
   H  27    4.6402     1.1766     5.7166     4.0750     0.6200     1.0698 
   H  28    4.5352     1.1766     5.7473     4.1762     1.0697     0.6200 
   H  29    4.4985     1.6200     5.9032     4.4769     1.9038     0.6201 
   H  30    3.6234     1.1766     5.0589     3.7041     1.9037     0.6200 
   H  31    2.4901     1.1766     3.4258     1.8244     1.9037     2.0938 
   H  32    3.0021     1.6200     3.5214     1.7907     1.9038     2.6200 
   H  33    3.6932     1.1766     4.3790     2.6548     1.0698     2.0939 
   H  34    2.2901     5.7415     2.2901     3.6200     6.6486     6.2578 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.0664     0.0000 
   C  15    1.5060     2.6457     0.0000 
   H  16    3.0585     2.2901     2.3715     0.0000 
   H  17    3.3157     0.8743     1.8396     2.2400     0.0000 
   H  18    2.6777     2.9083     2.3520     0.6949     2.7145     0.0000 
   H  19    1.8243     3.2380     1.8397     1.4158     2.8059     0.8769 
   H  20    1.7907     2.5121     1.1121     1.3470     1.9721     1.2399 
   H  21    4.1412     1.4956     3.0633     1.3470     1.9721     2.0379 
   H  22    4.4680     2.3716     3.6200     1.4158     2.8059     1.9721 
   H  23    3.7097     2.5558     3.0633     0.6949     2.7145     1.1120 
   H  24    2.8890     1.8396     1.4158     2.8736     1.0000     3.1721 
   H  25    1.0697     5.1221     2.5121     4.0622     4.3482     3.6055 
   H  26    1.9037     5.8808     3.2380     4.9339     5.0727     4.4822 
   H  27    1.9037     5.5255     2.9083     4.9271     4.6766     4.5804 
   H  28    2.0938     5.3673     2.8243     4.9994     4.5015     4.7208 
   H  29    2.6200     5.2188     2.9036     5.2351     4.3452     5.0653 
   H  30    2.0939     4.3461     2.0632     4.4230     3.4720     4.3089 
   H  31    0.6200     3.4584     0.8902     2.6502     2.6971     2.3863 
   H  32    0.6201     4.0016     1.6789     2.6630     3.3372     2.1918 
   H  33    0.6200     4.6776     2.1242     3.5290     3.9348     3.0683 
   H  34    5.3636     1.4158     4.0130     2.9788     2.2901     3.6727 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    2.7145     2.3520     0.0000 
   H  22    2.8060     2.7145     0.8768     0.0000 
   H  23    1.9721     2.0379     1.2399     0.8769     0.0000 
   H  24    2.9788     2.1060     2.9170     3.7058     3.4624     0.0000 
   H  25    2.7289     2.8451     5.1966     5.4779     4.6841     3.8211 
   H  26    3.6055     3.6942     6.0449     6.3492     5.5601     4.4422 
   H  27    3.7269     3.6055     5.9014     6.3190     5.5946     3.9264 
   H  28    3.8981     3.6556     5.8767     6.3604     5.6830     3.6785 
   H  29    4.3089     3.8983     5.9416     6.5233     5.9298     3.4198 
   H  30    3.6074     3.1054     5.0759     5.6786     5.1175     2.5618 
   H  31    1.6191     1.3158     3.6261     4.0303     3.3305     2.2905 
   H  32    1.3156     1.5422     3.8553     4.0775     3.2721     3.0924 
   H  33    2.1917     2.3347     4.6818     4.9448     4.1473     3.4950 
   H  34    4.2400     3.6727     1.6779     2.2901     2.9056     3.2380 

              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    1.6639     1.4142     0.5374     0.0000 
   H  29    2.4531     2.2910     1.4143     0.8769     0.0000 
   H  30    2.2910     2.4530     1.6639     1.2399     0.8768     0.0000 
   H  31    1.6639     2.4530     2.2910     2.3531     2.6923     2.0000 
   H  32    1.4142     2.2910     2.4531     2.6923     3.2401     2.6924 
   H  33    0.5374     1.4142     1.6639     2.0000     2.6924     2.3532 
   H  34    6.4317     7.2234     6.9145     6.7745     6.6338     5.7617 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    0.8769     0.0000 
   H  33    1.2399     0.8768     0.0000 
   H  34    4.7754     5.2126     5.9583     0.0000 



ATOMIC CHARGES
   O   1   -0.4446592878
   O   2   -0.4793198835
   O   3   -0.2489025089
   O   4   -0.2264478016
   N   5   -0.2676495251
   C   6   -0.0177650483
   C   7    0.1253418441
   C   8    0.1067838310
   C   9   -0.0604600500
   C  10   -0.0604600500
   C  11   -0.0253133903
   C  12   -0.0253133903
   C  13   -0.0253133903
   C  14    0.3256104434
   C  15    0.4014277839
   H  16    0.0318664486
   H  17    0.0617820264
   H  18    0.0233029908
   H  19    0.0233029908
   H  20    0.0233029908
   H  21    0.0233029908
   H  22    0.0233029908
   H  23    0.0233029908
   H  24    0.1528563131
   H  25    0.0267782874
   H  26    0.0267782874
   H  27    0.0267782874
   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    0.2951131040


BOND ANGLES
   8    1   15   C3   O3   C2    120.001
  14    2   34   C2   O3   HO    120.000
   7    5   15   C3  Nam   C2    119.999
   7    5   24   C3  Nam   HC    120.001
  15    5   24   C2  Nam   HC    120.001
   7    6    9   C3   C3   C3    120.001
   7    6   10   C3   C3   C3    120.001
   7    6   16   C3   C3   HC    179.974
   9    6   10   C3   C3   C3    119.999
   9    6   16   C3   C3   HC     59.999
  10    6   16   C3   C3   HC     59.999
   5    7    6  Nam   C3   C3    120.001
   5    7   14  Nam   C3   C2    119.999
   5    7   17  Nam   C3   HC     59.999
   6    7   14   C3   C3   C2    120.001
   6    7   17   C3   C3   HC    179.974
  14    7   17   C2   C3   HC     59.999
   1    8   11   O3   C3   C3    179.974
   1    8   12   O3   C3   C3     90.000
   1    8   13   O3   C3   C3     90.000
  11    8   12   C3   C3   C3     90.000
  11    8   13   C3   C3   C3     90.000
  12    8   13   C3   C3   C3    179.974
   6    9   21   C3   C3   HC     90.001
   6    9   22   C3   C3   HC    179.974
   6    9   23   C3   C3   HC     89.999
  21    9   22   HC   C3   HC     89.995
  21    9   23   HC   C3   HC    179.974
  22    9   23   HC   C3   HC     90.005
   6   10   18   C3   C3   HC     89.999
   6   10   19   C3   C3   HC    179.974
   6   10   20   C3   C3   HC     90.001
  18   10   19   HC   C3   HC     90.005
  18   10   20   HC   C3   HC    179.974
  19   10   20   HC   C3   HC     89.995
   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
   8   12   28   C3   C3   HC     89.999
   8   12   29   C3   C3   HC    179.974
   8   12   30   C3   C3   HC     90.001
  28   12   29   HC   C3   HC     90.005
  28   12   30   HC   C3   HC    179.974
  29   12   30   HC   C3   HC     89.995
   8   13   31   C3   C3   HC     89.999
   8   13   32   C3   C3   HC    179.974
   8   13   33   C3   C3   HC     90.001
  31   13   32   HC   C3   HC     90.005
  31   13   33   HC   C3   HC    179.974
  32   13   33   HC   C3   HC     89.995
   2   14    3   O3   C2   O2    119.998
   2   14    7   O3   C2   C3    120.001
   3   14    7   O2   C2   C3    120.001
   1   15    4   O3   C2   O2    119.998
   1   15    5   O3   C2  Nam    120.001
   4   15    5   O2   C2  Nam    120.001


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


CHIRAL ATOMS
  12    8   13   33    180.000