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2-[[(1R)-1-phenylethyl]amino]acetic acid
2-[[(1R)-1-phenylethyl]amino]acetic acid ID: AN-9292
CAS:78397-15-6
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=O)CN[C@@H](c1ccccc1)C	28897015
FORMULA: C10H13NO2
MASS: 179.2157
EXACT MASS: 179.0946287
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    2.6458     2.0000     0.0000 
   C   4    3.4641     3.0000     1.0000     0.0000 
   C   5    4.3589     3.6056     1.7320     1.0000     0.0000 
   C   6    3.6056     3.6055     1.7320     1.0000     1.7320     0.0000 
   C   7    1.7321     1.7321     1.0000     1.7320     2.6457     2.0000 
   C   8    5.1962     4.5826     2.6457     1.7320     1.0000     2.0000 
   C   9    4.5826     3.4641     2.0000     1.7320     1.0000     2.6457 
   C  10    6.0828     5.2915     3.4641     2.6457     1.7320     3.0000 
   C  11    5.5678     4.3589     3.0000     2.6457     1.7320     3.4641 
   C  12    6.2450     5.1962     3.6055     3.0000     2.0000     3.6055 
   C  13    1.0000     1.0000     1.7321     2.6458     3.4641     3.0000 
   H  14    2.9436     2.7431     0.8743     0.6200     1.6200     0.8743 
   H  15    2.8292     1.7732     0.6201     1.4158     1.8397     2.2901 
   H  16    3.0148     3.1879     1.5200     1.1766     2.1114     0.6200 
   H  17    3.8242     4.0601     2.2900     1.6199     2.2900     0.6200 
   H  18    4.2047     4.0750     2.1114     1.1766     1.5200     0.6200 
   H  19    1.4156     2.0295     1.5967     2.1829     3.1512     2.1943 
   H  20    2.1829     2.3451     1.0812     1.4155     2.4059     1.4332 
   H  21    5.2330     4.8212     2.8291     1.8396     1.4157     1.7732 
   H  22    4.2029     2.9435     1.7733     1.8397     1.4158     2.8292 
   H  23    6.6018     5.8808     4.0130     3.1407     2.2900     3.3533 
   H  24    5.8193     4.4726     3.3533     3.1408     2.2901     4.0130 
   H  25    6.8428     5.7415     4.2100     3.6200     2.6200     4.2100 
   H  26    0.6200     1.8397     3.1408     4.0130     4.8708     4.2100 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    3.0000     1.7320     0.0000 
   C  10    4.3589     1.0000     2.0000     0.0000 
   C  11    4.0000     2.0000     1.0000     1.7320     0.0000 
   C  12    4.5826     1.7320     1.7320     1.0000     1.0000     0.0000 
   C  13    1.0001     4.3589     3.6056     5.1962     4.5826     5.2915 
   H  14    1.2346     2.2901     2.2901     3.2380     3.2380     3.6200 
   H  15    1.4158     2.8292     1.7733     3.5192     2.7431     3.4849 
   H  16    1.4955     2.5558     2.9083     3.5505     3.8121     4.0750 
   H  17    2.3715     2.3716     3.2379     3.3533     4.0130     4.0601 
   H  18    2.5557     1.4956     2.5121     2.4825     3.1995     3.1879 
   H  19    0.6200     3.8917     3.5889     4.8281     4.5875     5.1245 
   H  20    0.6199     3.1021     2.9560     4.0506     3.9399     4.3997 
   H  21    3.5191     0.6200     2.2900     1.4158     2.6199     2.2900 
   H  22    2.7431     2.2901     0.6201     2.6200     1.4158     2.2901 
   H  23    4.8707     1.4158     2.6199     0.6200     2.2900     1.4157 
   H  24    4.3433     2.6200     1.4158     2.2901     0.6201     1.4158 
   H  25    5.1927     2.2901     2.2901     1.4158     1.4158     0.6200 
   H  26    2.2901     5.7415     5.0104     6.6018     5.9770     6.7056 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    2.2146     0.0000 
   H  15    1.8397     1.4674     0.0000 
   H  16    2.4825     0.6949     2.1342     0.0000 
   H  17    3.3533     1.4157     2.8736     0.8768     0.0000 
   H  18    3.5505     1.3470     2.5890     1.2399     0.8768     0.0000 
   H  19    1.0813     1.6022     2.0354     1.5992     2.4187     2.8002 
   H  20    1.5968     0.8135     1.6620     0.8859     1.7577     2.0228 
   H  21    4.4726     2.2900     3.1269     2.3825     2.0000     1.1752 
   H  22    3.2069     2.2901     1.3800     2.9659     3.4457     2.8250 
   H  23    5.7415     3.7058     4.1077     3.9390     3.6200     2.7824 
   H  24    4.8212     3.7058     3.0000     4.3170     4.5801     3.7870 
   H  25    5.8809     4.2400     4.0601     4.6900     4.6468     3.7712 
   H  26    1.4158     3.5192     3.2380     3.6260     4.4422     4.8031 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    3.8653     3.0690     0.0000 
   H  22    3.3572     2.8258     2.8059     0.0000 
   H  23    5.3074     4.5177     1.6200     3.2400     0.0000 
   H  24    4.9496     4.3562     3.2400     1.6200     2.8059     0.0000 
   H  25    5.7400     5.0188     2.8059     2.8059     1.6199     1.6200 
   H  26    2.0285     2.7806     5.8080     4.5826     7.1370     6.1810 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    7.2920     0.0000 



ATOMIC CHARGES
   O   1   -0.4797274532
   O   2   -0.2495714582
   N   3   -0.3001156157
   C   4    0.0305127536
   C   5   -0.0307376612
   C   6   -0.0455321051
   C   7    0.0947037269
   C   8   -0.0570901734
   C   9   -0.0570901734
   C  10   -0.0614518689
   C  11   -0.0614518689
   C  12   -0.0617404468
   C  13    0.3187491469
   H  14    0.0507257995
   H  15    0.1230074022
   H  16    0.0247911492
   H  17    0.0247911492
   H  18    0.0247911492
   H  19    0.0539464206
   H  20    0.0539464206
   H  21    0.0620787102
   H  22    0.0620787102
   H  23    0.0617670691
   H  24    0.0617670691
   H  25    0.0617583604
   H  26    0.2950937879


BOND ANGLES
  13    1   26   C2   O3   HO    120.002
   4    3    7   C3   N3   C3    120.001
   4    3   15   C3   N3   HC    120.002
   7    3   15   C3   N3   HC    119.997
   3    4    5   N3   C3  Car    120.001
   3    4    6   N3   C3   C3    119.999
   3    4   14   N3   C3   HC     59.999
   5    4    6  Car   C3   C3    120.001
   5    4   14  Car   C3   HC    179.974
   6    4   14   C3   C3   HC     59.999
   4    5    8   C3  Car  Car    120.001
   4    5    9   C3  Car  Car    120.001
   8    5    9  Car  Car  Car    119.999
   4    6   16   C3   C3   HC     89.999
   4    6   17   C3   C3   HC    179.974
   4    6   18   C3   C3   HC     90.001
  16    6   17   HC   C3   HC     90.000
  16    6   18   HC   C3   HC    179.974
  17    6   18   HC   C3   HC     90.000
   3    7   13   N3   C3   C2    119.998
   3    7   19   N3   C3   HC    160.004
   3    7   20   N3   C3   HC     79.995
  13    7   19   C2   C3   HC     79.998
  13    7   20   C2   C3   HC    160.007
  19    7   20   HC   C3   HC     80.009
   5    8   10  Car  Car  Car    120.001
   5    8   21  Car  Car   HC    119.998
  10    8   21  Car  Car   HC    120.002
   5    9   11  Car  Car  Car    120.001
   5    9   22  Car  Car   HC    120.002
  11    9   22  Car  Car   HC    119.997
   8   10   12  Car  Car  Car    120.001
   8   10   23  Car  Car   HC    120.002
  12   10   23  Car  Car   HC    119.998
   9   11   12  Car  Car  Car    120.001
   9   11   24  Car  Car   HC    119.997
  12   11   24  Car  Car   HC    120.002
  10   12   11  Car  Car  Car    119.999
  10   12   25  Car  Car   HC    120.001
  11   12   25  Car  Car   HC    120.001
   1   13    2   O3   C2   O2    120.001
   1   13    7   O3   C2   C3    119.998
   2   13    7   O2   C2   C3    120.001


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


CHIRAL ATOMS
  24   11   12   25      0.026