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2-(methoxycarbonylamino)-3,3-dimethyl-butanoic acid
2-(methoxycarbonylamino)-3,3-dimethyl-butanoic acid ID: AN-31205
CAS:162537-11-3
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=O)C(NC(=O)OC)C(C)(C)C	10330133
FORMULA: C8H15NO4
MASS: 189.2090
EXACT MASS: 189.1001080
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   O   3    2.6458     4.0000     0.0000 
   O   4    1.0001     2.6458     1.7320     0.0000 
   N   5    2.0000     2.6457     1.7321     1.7321     0.0000 
   C   6    2.6457     2.0000     3.4641     3.0000     1.7320     0.0000 
   C   7    1.7320     1.7320     2.6458     2.0000     1.0000     1.0000 
   C   8    3.6056     2.6458     4.3590     4.0001     2.6458     1.0001 
   C   9    2.5036     1.2393     4.0576     3.1623     2.3941     1.0000 
   C  10    3.1196     2.9093     3.0880     3.1623     1.5059     1.0000 
   C  11    1.0000     1.0000     3.0000     1.7321     1.7320     1.7320 
   C  12    1.7321     3.0000     1.0000     1.0000     1.0001     2.6458 
   C  13    3.0000     4.5826     1.0000     2.0000     2.6458     4.3589 
   H  14    2.5045     2.5045     2.6216     2.5343     0.9341     0.9341 
   H  15    1.8848     0.8248     3.6234     2.5816     2.0631     1.1766 
   H  16    3.5087     2.2884     4.6403     4.0479     2.9083     1.1767 
   H  17    4.2100     3.1408     4.9340     4.6201     3.2380     1.6200 
   H  18    3.8024     3.0874     4.1518     4.0478     2.5121     1.1766 
   H  19    2.6112     1.0062     4.4985     3.4095     2.9035     1.6200 
   H  20    3.6354     3.1762     3.6933     3.7556     2.1242     1.1766 
   H  21    3.5257     3.4981     3.0021     3.4095     1.6788     1.6200 
   H  22    2.6488     2.7583     2.4901     2.5816     0.8901     1.1766 
   H  23    3.1229     1.7778     4.5353     3.7557     2.8243     1.1766 
   H  24    2.6200     3.1407     1.8397     2.2901     0.6200     1.8396 
   H  25    0.6200     1.8396     3.1408     1.4158     2.6200     3.1407 
   H  26    3.5505     5.0675     1.1766     2.5557     2.9083     4.6402 
   H  27    3.3533     5.0104     1.6199     2.3715     3.2380     4.9339 
   H  28    2.4825     4.1339     1.1766     1.4955     2.5121     4.1517 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.4142     1.4142     0.0000 
   C  10    1.4142     1.4143     2.0000     0.0000 
   C  11    1.0000     2.6458     1.5060     2.3941     0.0000 
   C  12    1.7321     3.6056     3.1196     2.5036     2.0000     0.0000 
   C  13    3.4641     5.2915     4.8439     4.0664     3.6055     1.7320 
   H  14    0.8500     1.7386     1.8288     0.6326     1.8500     1.9294 
   H  15    1.0698     1.9038     0.6200     2.0939     0.8902     2.6489 
   H  16    2.0940     0.6200     1.0698     1.9038     2.5121     3.8025 
   H  17    2.6200     0.6200     1.9038     1.9038     3.2380     4.2101 
   H  18    2.0939     0.6200     1.9037     1.0698     2.9083     3.5087 
   H  19    1.9038     1.9038     0.6201     2.6200     1.6788     3.5257 
   H  20    1.9038     1.0698     2.0938     0.6201     2.8242     3.1229 
   H  21    1.9038     1.9039     2.6200     0.6201     2.9035     2.6113 
   H  22    1.0697     1.9038     2.0938     0.6200     2.0631     1.8848 
   H  23    1.9038     1.0697     0.6201     2.0939     2.1243     3.6355 
   H  24    1.4158     2.6009     2.6814     1.2563     2.2901     1.4158 
   H  25    2.2901     4.0601     2.8387     3.6973     1.4158     2.2901 
   H  26    3.8121     5.5256     5.2188     4.2223     4.0750     2.1114 
   H  27    4.0130     5.8809     5.3673     4.6776     4.0601     2.2900 
   H  28    3.1995     5.1222     4.5233     4.0015     3.1879     1.5200 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.5669     0.0000 
   H  15    4.3461     1.7367     0.0000 
   H  16    5.5256     2.0784     1.6640     0.0000 
   H  17    5.8809     2.3152     2.4531     0.8768     0.0000 
   H  18    5.1222     1.5793     2.2910     1.2399     0.8768     0.0000 
   H  19    5.2188     2.4253     0.8768     1.4143     2.2911     2.4531 
   H  20    4.6777     1.2238     2.3532     1.6639     1.4142     0.5374 
   H  21    4.0016     1.0545     2.6924     2.4531     2.2911     1.4143 
   H  22    3.4584     0.2677     2.0000     2.2910     2.4531     1.6640 
   H  23    5.3674     2.1077     1.2400     0.5374     1.4142     1.6639 
   H  24    2.8292     0.9071     2.4696     2.9814     3.1408     2.3258 
   H  25    3.3533     3.0937     2.2268     3.8897     4.6468     4.3137 
   H  26    0.6200     3.7871     4.7603     5.8167     6.0924     5.2915 
   H  27    0.6200     4.1658     4.8439     6.0924     6.4759     5.7290 
   H  28    0.6200     3.4456     3.9856     5.2915     5.7290     5.0242 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.6924     0.0000 
   H  21    3.2401     0.8769     0.0000 
   H  22    2.6923     1.2400     0.8769     0.0000 
   H  23    0.8769     2.0000     2.6924     2.3532     0.0000 
   H  24    3.2487     1.8543     1.2096     0.6980     3.0084     0.0000 
   H  25    2.8183     4.1880     4.1273     3.2512     3.4536     3.2400 
   H  26    5.6371     4.8138     4.0664     3.6404     5.7080     2.9660 
   H  27    5.7079     5.2909     4.6213     4.0664     5.9095     3.4457 
   H  28    4.8440     4.6214     4.0321     3.3818     5.0799     2.8250 

              H  25      H  26      H  27      H  28
              --------------------------------------------
   H  25    0.0000 
   H  26    3.9391     0.0000 
   H  27    3.6200     0.8768     0.0000 
   H  28    2.7824     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4793133476
   O   2   -0.2488919564
   O   3   -0.4536785104
   O   4   -0.2264778241
   N   5   -0.2674087319
   C   6   -0.0088517724
   C   7    0.1278641684
   C   8   -0.0578514977
   C   9   -0.0578514977
   C  10   -0.0578514977
   C  11    0.3258764811
   C  12    0.4006750659
   C  13    0.0832577686
   H  14    0.0620557755
   H  15    0.0235603012
   H  16    0.0235603012
   H  17    0.0235603012
   H  18    0.0235603012
   H  19    0.0235603012
   H  20    0.0235603012
   H  21    0.0235603012
   H  22    0.0235603012
   H  23    0.0235603012
   H  24    0.1528665444
   H  25    0.2951132253
   H  26    0.0661416322
   H  27    0.0661416322
   H  28    0.0661416322


BOND ANGLES
  11    1   25   C2   O3   HO    120.001
  12    3   13   C2   O3   C3    119.999
   7    5   12   C3  Nam   C2    120.001
   7    5   24   C3  Nam   HC    120.001
  12    5   24   C2  Nam   HC    119.998
   7    6    8   C3   C3   C3    179.974
   7    6    9   C3   C3   C3     90.000
   7    6   10   C3   C3   C3     90.000
   8    6    9   C3   C3   C3     89.997
   8    6   10   C3   C3   C3     90.003
   9    6   10   C3   C3   C3    179.974
   5    7    6  Nam   C3   C3    119.999
   5    7   11  Nam   C3   C2    120.001
   5    7   14  Nam   C3   HC     59.999
   6    7   11   C3   C3   C2    120.001
   6    7   14   C3   C3   HC     59.999
  11    7   14   C2   C3   HC    179.974
   6    8   16   C3   C3   HC     90.004
   6    8   17   C3   C3   HC    179.974
   6    8   18   C3   C3   HC     89.996
  16    8   17   HC   C3   HC     90.000
  16    8   18   HC   C3   HC    179.974
  17    8   18   HC   C3   HC     90.000
   6    9   15   C3   C3   HC     90.001
   6    9   19   C3   C3   HC    179.974
   6    9   23   C3   C3   HC     90.004
  15    9   19   HC   C3   HC     89.995
  15    9   23   HC   C3   HC    179.974
  19    9   23   HC   C3   HC     90.000
   6   10   20   C3   C3   HC     89.996
   6   10   21   C3   C3   HC    179.974
   6   10   22   C3   C3   HC     89.999
  20   10   21   HC   C3   HC     90.000
  20   10   22   HC   C3   HC    179.974
  21   10   22   HC   C3   HC     90.005
   1   11    2   O3   C2   O2    119.999
   1   11    7   O3   C2   C3    120.001
   2   11    7   O2   C2   C3    120.001
   3   12    4   O3   C2   O2    120.001
   3   12    5   O3   C2  Nam    120.001
   4   12    5   O2   C2  Nam    119.998
   3   13   26   O3   C3   HC     90.001
   3   13   27   O3   C3   HC    179.974
   3   13   28   O3   C3   HC     89.999
  26   13   27   HC   C3   HC     90.000
  26   13   28   HC   C3   HC    179.974
  27   13   28   HC   C3   HC     90.000


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


CHIRAL ATOMS
  14    7   11    2    180.000