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methyl 2-amino-3-tert-butoxy-propanoate hydrochloride
methyl 2-amino-3-tert-butoxy-propanoate hydrochloride ID: AN-36637
CAS:78537-14-1
Supplier:AN PharmaTech Co Ltd

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SMILES:Cl.O(C(C)(C)C)CC(N)C(=O)OC	44181879
FORMULA: C8H18ClNO3
MASS: 211.6864
EXACT MASS: 211.0975211
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    3.8929     0.0000 
   O   3    4.6496     3.4641     0.0000 
   O   4    5.6065     3.0000     1.7320     0.0000 
   N   5    2.9608     2.0000     2.0000     2.6458     0.0000 
   C   6    4.6204     1.0000     4.3589     3.6055     2.9999     0.0000 
   C   7    4.3105     1.0000     2.6458     2.0000     1.7320     1.7320 
   C   8    5.4353     2.0000     5.2915     4.3590     4.0000     1.0001 
   C   9    4.0680     1.4142     4.8439     4.3813     3.1622     1.0000 
   C  10    5.3055     1.4142     4.0664     2.9671     3.1622     1.0000 
   C  11    3.9226     1.7320     1.7321     1.7321     1.0000     2.6457 
   C  12    4.6704     2.6458     1.0000     1.0000     1.7321     3.4641 
   C  13    5.5718     4.3589     1.0000     2.0000     3.0000     5.1961 
   H  14    4.8076     1.5967     2.4060     1.4332     2.0296     2.1828 
   H  15    4.7965     1.0813     3.1512     2.1943     2.3451     1.4156 
   H  16    5.7899     2.0939     5.1222     4.0204     4.0477     1.1766 
   H  17    5.9688     2.6200     5.8809     4.8708     4.6200     1.6200 
   H  18    5.1314     2.0940     5.5256     4.7546     4.0478     1.1767 
   H  19    4.6253     1.9038     5.3674     4.7625     3.7556     1.1766 
   H  20    3.8179     1.9038     5.2188     4.9033     3.4094     1.6200 
   H  21    3.5317     1.0698     4.3461     4.0596     2.5815     1.1766 
   H  22    4.9064     1.0697     3.4584     2.4675     2.5815     1.1766 
   H  23    5.7766     1.9038     4.0016     2.6845     3.4095     1.6200 
   H  24    5.7440     1.9038     4.6777     3.5055     3.7556     1.1766 
   H  25    3.7962     2.2901     1.2347     1.8397     0.8743     3.2380 
   H  26    2.5312     1.7732     2.6200     3.1408     0.6200     2.7430 
   H  27    2.9002     2.6200     1.7732     2.8292     0.6201     3.6200 
   H  28    5.3843     4.6402     1.1766     2.5557     3.0634     5.5322 
   H  29    6.1557     4.9339     1.6199     2.3715     3.6200     5.7414 
   H  30    5.8196     4.1517     1.1766     1.4955     3.0634     4.9155 
   H  31    1.0000     4.2134     4.1580     5.3698     2.8108     5.0674 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    2.3941     1.4142     0.0000 
   C  10    1.5059     1.4143     2.0000     0.0000 
   C  11    1.0000     3.6055     3.1195     2.5035     0.0000 
   C  12    1.7321     4.3590     4.0576     3.0880     1.0001     0.0000 
   C  13    3.4641     6.0828     5.7616     4.7753     2.6458     1.7320 
   H  14    0.6200     2.9967     2.9526     1.6767     1.0813     1.4157 
   H  15    0.6200     2.1997     2.2716     0.9207     1.5967     2.1829 
   H  16    2.5121     0.6200     1.9037     1.0698     3.5086     4.1518 
   H  17    3.2380     0.6200     1.9038     1.9038     4.2100     4.9340 
   H  18    2.9083     0.6200     1.0698     1.9038     3.8024     4.6403 
   H  19    2.8243     1.0697     0.6201     2.0939     3.6354     4.5353 
   H  20    2.9035     1.9038     0.6201     2.6200     3.5256     4.4985 
   H  21    2.0631     1.9038     0.6200     2.0939     2.6488     3.6234 
   H  22    0.8901     1.9038     2.0938     0.6200     1.8847     2.4901 
   H  23    1.6788     1.9039     2.6200     0.6201     2.6112     3.0021 
   H  24    2.1242     1.0698     2.0938     0.6201     3.1229     3.6933 
   H  25    1.6200     4.2101     3.6354     3.1229     0.6201     0.8743 
   H  26    1.8397     3.7289     2.7295     3.0981     1.4158     2.2901 
   H  27    2.2901     4.6201     3.7556     3.7556     1.4158     1.8397 
   H  28    3.8121     6.4560     6.0151     5.1990     2.9083     2.1114 
   H  29    4.0130     6.6018     6.3430     5.2625     3.2380     2.2900 
   H  30    3.1995     5.7523     5.5658     4.3984     2.5121     1.5200 
   H  31    4.4098     5.9670     4.6774     5.6105     3.8106     4.3835 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.1022     0.0000 
   H  15    3.8917     0.7970     0.0000 
   H  16    5.8449     2.7447     1.9714     0.0000 
   H  17    6.6486     3.5493     2.7569     0.8768     0.0000 
   H  18    6.3723     3.3460     2.5613     1.2399     0.8768     0.0000 
   H  19    6.2578     3.3311     2.5850     1.6639     1.4142     0.5374 
   H  20    6.1678     3.4890     2.8498     2.4531     2.2911     1.4143 
   H  21    5.2915     2.6663     2.0993     2.2910     2.4531     1.6640 
   H  22    4.1962     1.0966     0.3075     1.6640     2.4531     2.2910 
   H  23    4.6050     1.6140     1.0655     1.4143     2.2911     2.4531 
   H  24    5.3636     2.2780     1.5394     0.5374     1.4142     1.6639 
   H  25    2.2146     1.6310     2.2128     4.1274     4.8185     4.3799 
   H  26    3.6200     2.2861     2.3980     3.8671     4.3433     3.6910 
   H  27    2.7430     2.4960     2.9097     4.6614     5.2400     4.6615 
   H  28    0.6200     3.5240     4.2935     6.2632     7.0392     6.7009 
   H  29    0.6200     3.6063     4.4026     6.3310     7.1535     6.9178 
   H  30    0.6200     2.7563     3.5531     5.4651     6.2950     6.0893 
   H  31    4.9983     4.8148     4.9668     6.2422     6.5393     5.7457 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8769     0.0000 
   H  21    1.2400     0.8768     0.0000 
   H  22    2.3532     2.6923     2.0000     0.0000 
   H  23    2.6924     3.2401     2.6924     0.8769     0.0000 
   H  24    2.0000     2.6924     2.3532     1.2400     0.8769     0.0000 
   H  25    4.1797     3.9893     3.1196     2.5036     3.2098     3.7424 
   H  26    3.3423     2.8998     2.1212     2.5782     3.4480     3.6494 
   H  27    4.3564     3.9659     3.1623     3.1623     3.9660     4.3563 
   H  28    6.5431     6.3752     5.5064     4.6009     5.0810     5.8017 
   H  29    6.8252     6.7635     5.8867     4.7025     5.0429     5.8346 
   H  30    6.0231     6.0174     5.1428     3.8492     4.1671     4.9644 
   H  31    5.2723     4.5306     4.0901     5.1311     6.0066     6.1153 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.4674     0.0000 
   H  27    1.0000     1.0739     0.0000 
   H  28    2.3868     3.6727     2.6913     0.0000 
   H  29    2.8291     4.2400     3.3532     0.8768     0.0000 
   H  30    2.2092     3.6727     2.9282     1.2399     0.8768     0.0000 
   H  31    3.5314     2.5719     2.5438     4.7231     5.5459     5.3316 

              H  31
              -----------
   H  31    0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
   O   2   -0.3720884781
   O   3   -0.4667952943
   O   4   -0.2490073526
   N   5   -0.3165698303
   C   6    0.0612580597
   C   7    0.0738456102
   C   8   -0.0363432954
   C   9   -0.0363432954
   C  10   -0.0363432954
   C  11    0.1269317809
   C  12    0.3261141847
   C  13    0.0817093719
   H  14    0.0580968012
   H  15    0.0580968012
   H  16    0.0257107675
   H  17    0.0257107675
   H  18    0.0257107675
   H  19    0.0257107675
   H  20    0.0257107675
   H  21    0.0257107675
   H  22    0.0257107675
   H  23    0.0257107675
   H  24    0.0257107675
   H  25    0.0597318203
   H  26    0.1190226766
   H  27    0.1190226766
   H  28    0.0660880501
   H  29    0.0660880501
   H  30    0.0660880501
   H  31    0.1453996612


BOND ANGLES
   6    2    7   C3   O3   C3    119.999
  12    3   13   C2   O3   C3    119.999
  11    5   26   C3   N3   HC    120.002
  11    5   27   C3   N3   HC    119.997
  26    5   27   HC   N3   HC    120.001
   2    6    8   O3   C3   C3    179.974
   2    6    9   O3   C3   C3     90.000
   2    6   10   O3   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
   2    7   11   O3   C3   C3    119.999
   2    7   14   O3   C3   HC    159.996
   2    7   15   O3   C3   HC     80.006
  11    7   14   C3   C3   HC     80.006
  11    7   15   C3   C3   HC    159.996
  14    7   15   HC   C3   HC     79.990
   6    8   16   C3   C3   HC     89.996
   6    8   17   C3   C3   HC    179.974
   6    8   18   C3   C3   HC     90.004
  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   19   C3   C3   HC     90.004
   6    9   20   C3   C3   HC    179.974
   6    9   21   C3   C3   HC     90.001
  19    9   20   HC   C3   HC     90.000
  19    9   21   HC   C3   HC    179.974
  20    9   21   HC   C3   HC     89.995
   6   10   22   C3   C3   HC     89.999
   6   10   23   C3   C3   HC    179.974
   6   10   24   C3   C3   HC     89.996
  22   10   23   HC   C3   HC     90.005
  22   10   24   HC   C3   HC    179.974
  23   10   24   HC   C3   HC     90.000
   5   11    7   N3   C3   C3    120.001
   5   11   12   N3   C3   C2    119.998
   5   11   25   N3   C3   HC     60.003
   7   11   12   C3   C3   C2    120.001
   7   11   25   C3   C3   HC    179.974
  12   11   25   C2   C3   HC     59.995
   3   12    4   O3   C2   O2    120.001
   3   12   11   O3   C2   C3    120.001
   4   12   11   O2   C2   C3    119.998
   3   13   28   O3   C3   HC     90.001
   3   13   29   O3   C3   HC    179.974
   3   13   30   O3   C3   HC     89.999
  28   13   29   HC   C3   HC     90.000
  28   13   30   HC   C3   HC    179.974
  29   13   30   HC   C3   HC     90.000


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


CHIRAL ATOMS
  25   11   12    4    179.974