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(2R,3S)-2-hydroxy-3-(N-tertbutoxycarbonyl) amino-3- phenyl- methyl propionate
(2R,3S)-2-hydroxy-3-(N-tertbutoxycarbonyl) amino-3- phenyl- methyl propionate ID: B184433
CAS:124605-42-1
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:[C@@H]([C@@H](NC(=O)OC(C)(C)C)c1ccccc1)(C(=O)OC)O	
FORMULA: C15H21NO5
MASS: 295.3309
EXACT MASS: 295.1419728
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.1785     0.0000 
   C   3    0.8275     1.4250     0.0000 
   N   4    1.4250     0.8233     0.8233     0.0000 
   C   5    0.8275     2.8500     1.4250     2.1769     0.0000 
   O   6    2.8500     0.8233     2.1769     1.4250     3.5863     0.0000 
   O   7    2.4669     0.8250     1.6394     1.4238     2.9590     1.4321 
   O   8    1.4280     2.9647     1.6424     2.4657     0.8167     3.7686 
   C   9    1.4280     1.6424     0.8167     1.4208     1.6424     2.4657 
   C  10    3.5873     1.4250     2.8500     2.1769     4.2750     0.8233 
   O  11    0.8250     2.4812     1.4393     1.6579     1.4311     2.9773 
   O  12    1.4250     3.5873     2.1785     2.8500     0.8275     4.2750 
   C  13    4.2750     2.1761     3.5858     2.8500     5.0042     1.4250 
   C  14    3.7662     1.6394     2.9590     2.4627     4.3457     1.4238 
   C  15    4.4006     2.2273     3.6481     2.9960     5.0713     1.6305 
   C  16    1.6500     2.4657     1.4208     2.1739     1.4208     3.2890 
   C  17    2.1829     1.4187     1.4229     1.6417     2.4694     2.1711 
   C  18    2.1785     4.2750     2.8500     3.5863     1.4250     5.0045 
   C  19    2.8652     2.1807     2.1835     2.4750     2.9733     2.8538 
   C  20    2.4750     2.9646     2.1743     2.8487     2.1743     3.7692 
   C  21    2.9822     2.8559     2.4750     2.9741     2.8559     3.5926 

              O   7      O   8      C   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.8417     0.0000 
   C   9    1.4167     1.4250     0.0000 
   C  10    1.6538     4.3523     2.9647     0.0000 
   O  11    2.9761     2.1794     2.1848     3.7819     0.0000 
   O  12    3.7662     1.4280     2.4699     5.0052     1.6394     0.0000 
   C  13    2.4750     5.1357     3.7672     0.8212     4.3644     5.7000 
   C  14    1.4250     4.2667     2.8417     0.8250     4.1206     5.1327 
   C  15    2.3067     5.1021     3.6908     0.8208     4.6011     5.8143 
   C  16    2.1672     0.8233     0.8233     3.7686     2.4750     2.1802 
   C  17    0.8083     2.1811     0.8269     2.4621     2.8622     3.2968 
   C  18    4.3457     1.6424     2.9647     5.7000     2.4669     0.8275 
   C  19    1.4218     2.4777     1.4372     2.9673     3.6071     3.7833 
   C  20    2.4585     1.4280     1.4280     4.1123     3.3000     2.8559 
   C  21    2.1748     2.1865     1.6583     3.7747     3.7900     3.5992 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.4285     0.0000 
   C  15    0.6300     1.0050     0.0000 
   C  16    4.5779     3.5771     4.4704     0.0000 
   C  17    3.2833     2.1631     3.0953     1.4292     0.0000 
   C  18    6.4255     5.7512     6.4953     2.4657     3.7726     0.0000 
   C  19    3.7687     2.4591     3.4587     1.6544     0.8333     4.1201 
   C  20    4.9335     3.7608     4.7260     0.8250     1.6502     2.9646 
   C  21    4.5831     3.2860     4.2851     1.4352     1.4372     3.7747 

              C  19      C  20      C  21
              ---------------------------------
   C  19    0.0000 
   C  20    1.4292     0.0000 
   C  21    0.8269     0.8275     0.0000 



ATOMIC CHARGES
   C   1    0.2734964039
   C   2    0.4212433128
   C   3    0.1621983266
   N   4   -0.1627559250
   C   5    0.3499913789
   O   6   -0.4407900304
   O   7   -0.2245556130
   O   8   -0.2471959559
   C   9    0.0006009699
   C  10    0.1378772420
   O  11   -0.2088024031
   O  12   -0.4426166488
   C  13    0.0437421798
   C  14    0.0437421798
   C  15    0.0437421798
   C  16   -0.0025236741
   C  17   -0.0025236741
   C  18    0.2556842359
   C  19   -0.0002679093
   C  20   -0.0002679093
   C  21   -0.0000186661


BOND ANGLES
   3    1    5   C3   C3   C2    118.868
   3    1   11   C3   C3   O3    121.142
   5    1   11   C2   C3   O3    119.990
   4    2    6  Nam   C2   O3    119.863
   4    2    7  Nam   C2   O2    119.492
   6    2    7   O3   C2   O2    120.645
   1    3    4   C3   C3  Nam    119.365
   1    3    9   C3   C3  Car    120.566
   4    3    9  Nam   C3  Car    120.069
   2    4    3   C2  Nam   C3    119.863
   1    5    8   C3   C2   O2    120.566
   1    5   12   C3   C2   O3    118.868
   8    5   12   O2   C2   O3    120.566
   2    6   10   C2   O3   C3    119.863
   3    9   16   C3  Car  Car    120.069
   3    9   17   C3  Car  Car    119.923
  16    9   17  Car  Car  Car    120.009
   6   10   13   O3   C3   C3    120.116
   6   10   14   O3   C3   C3    119.492
   6   10   15   O3   C3   C3    165.239
  13   10   14   C3   C3   C3    120.391
  13   10   15   C3   C3   C3     45.123
  14   10   15   C3   C3   C3     75.269
   5   12   18   C2   O3   C3    118.868
   9   16   20  Car  Car  Car    120.069
   9   17   19  Car  Car  Car    119.923
  17   19   21  Car  Car  Car    119.923
  16   20   21  Car  Car  Car    120.566
  19   21   20  Car  Car  Car    119.511


TORSION ANGLES
   6    2    4    3    179.974
   7    2    4    3      0.026
   4    3    1    5    179.974
   4    3    1   11      0.026
   9    3    1    5      0.026
   9    3    1   11    179.974
   2    4    3    1    179.974
   2    4    3    9      0.026
   8    5    1    3      0.026
   8    5    1   11    179.974
  12    5    1    3    179.974
  12    5    1   11      0.026
  10    6    2    4    179.974
  10    6    2    7      0.026
   1    3    9   16      0.026
   1    3    9   17    179.974
   4    3    9   16    179.974
   4    3    9   17      0.026
  13   10    6    2    179.974
  14   10    6    2      0.026
  15   10    6    2    179.974
  18   12    5    1    179.974
  18   12    5    8      0.026
  20   16    9    3    179.974
  20   16    9   17      0.026
  19   17    9    3    179.974
  19   17    9   16      0.026
  21   19   17    9      0.026
  21   20   16    9      0.026
  20   21   19   17      0.026
  19   21   20   16      0.026


CHIRAL ATOMS
  19   21   20   16      0.026
  19   21   20   16      0.026