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3-tert-Butyl-L-serine
3-tert-Butyl-L-serine ID: API-25648
CAS:171866-72-1
Supplier:APIchem

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SMILES:C([C@@H]([C@@H](C(=O)O)N)O)(C)C	ChemMol.com
FORMULA: C6H13NO3
MASS: 147.1723
EXACT MASS: 147.0895433
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8233     0.0000 
   C   3    1.4250     0.8212     0.0000 
   C   4    2.1777     1.4250     0.8233     0.0000 
   O   5    2.8500     2.1754     1.4250     0.8212     0.0000 
   C   6    0.8250     1.4275     2.1784     2.8525     3.5877     0.0000 
   C   7    0.8250     1.4275     1.6478     2.4711     2.9684     1.4289 
   O   8    2.4704     1.6471     1.4271     0.8250     1.4253     2.9691 
   N   9    1.6460     1.4252     0.8250     1.4271     1.6471     2.4711 
   O  10    1.4271     0.8250     1.4252     1.6460     2.4673     1.6476 

              C   7      O   8      N   9      O  10
              --------------------------------------------
   C   7    0.0000 
   O   8    2.9712     0.0000 
   N   9    1.4258     2.1809     0.0000 
   O  10    2.1812     1.4250     2.1793     0.0000 



ATOMIC CHARGES
   C   1    0.0325056474
   C   2    0.1803456176
   C   3    0.2243319003
   C   4    0.3844344235
   O   5   -0.2439549840
   C   6    0.0026671458
   C   7    0.0026671458
   O   8   -0.2439549840
   N   9   -0.1180566960
   O  10   -0.2209852164


BOND ANGLES
   2    1    6   C3   C3   C3    120.004
   6    1    7   C3   C3   C3    119.997
   2    1    7   C3   C3   C3    119.999
   1    2    3   C3   C3   C3    120.116
   3    2   10   C3   C3   O3    119.940
   1    2   10   C3   C3   O3    119.944
   2    3    4   C3   C3  Cac    120.116
   2    3    9   C3   C3   N3    119.940
   4    3    9  Cac   C3   N3    119.944
   3    4    8   C3  Cac O.co2    119.944
   3    4    5   C3  Cac O.co2    120.110
   5    4    8 O.co2  Cac O.co2    119.946


TORSION ANGLES
   1    2    3    4    179.974
   1    2    3    9      0.026
  10    2    3    4      0.026
  10    2    3    9    179.974
   6    1    2    3    179.974
   6    1    2   10      0.026
   7    1    2    3      0.026
   7    1    2   10    179.974
   2    3    4    8      0.026
   2    3    4    5    179.974
   9    3    4    8    179.974
   9    3    4    5      0.026


CHIRAL ATOMS
   9    3    4    5      0.026
   9    3    4    5      0.026