Sign In Join Free

Products Information

(S)-methyl 3-(4-(2-fluorobenzyloxy)phenyl)-2-aminopropanoate
(S)-methyl 3-(4-(2-fluorobenzyloxy)phenyl)-2-aminopropanoate
ID: BP-11727
Supplier:BroadPharm

Get a quote


SMILES:c1(COc2ccc(C[C@@H](C(=O)OC)N)cc2)c(F)cccc1	
FORMULA: C17H18FNO3
MASS: 303.3281
EXACT MASS: 303.1270717
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    3.7365     3.1642     0.0000 
   C   4    4.3165     3.7366     0.6001     0.0000 
   O   5    4.5178     3.9223     1.0345     0.5948     0.0000 
   C   6    0.5964     1.0357     4.1858     4.7485     4.8960     0.0000 
   C   7    3.3299     2.7387     0.6000     1.0399     1.1980     3.7325 
   O   8    1.0357     0.5964     2.7425     3.3338     3.5907     1.5801 
   C   9    1.5800     1.0315     2.1602     2.7466     2.9944     2.0672 
   C  10    2.7426     2.1562     1.0356     1.5842     1.7943     3.1643 
   C  11    1.7928     1.1928     2.0755     2.6127     2.7452     2.1522 
   O  12    4.7525     4.1899     1.0399     0.6000     1.0344     5.2171 
   F  13    1.0359     1.1964     4.1427     4.6723     4.7477     0.5989 
   C  14    2.6086     2.0714     1.1963     1.7964     2.1563     3.1071 
   C  15    2.3927     1.7928     1.5842     2.0756     2.1591     2.7387 
   C  16    2.0713     1.5800     1.7964     2.3965     2.7426     2.6044 
   C  17    0.5989     1.0380     3.9238     4.5194     4.7871     1.0359 
   N  18    3.6392     3.1070     0.5989     1.0380     1.5812     4.1427 
   C  19    1.0357     1.5842     4.7484     5.3192     5.4839     0.6000 
   C  20    5.3191     4.7484     1.5842     1.0356     1.1943     5.7687 
   C  21    1.0359     1.5836     4.5156     5.1123     5.3836     1.1979 
   C  22    1.1964     1.7964     4.8971     5.4852     5.7078     1.0380 

              C   7      O   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.3927     0.0000 
   C   9    1.7964     0.5964     0.0000 
   C  10    0.5964     1.7964     1.2000     0.0000 
   C  11    1.5842     1.0359     0.5989     1.0399     0.0000 
   O  12    1.5883     3.7406     3.1724     2.0755     3.1154     0.0000 
   F  13    3.6352     1.7928     2.1522     3.1071     2.0672     5.1826 
   C  14    1.0359     1.5842     1.0399     0.5989     1.2000     2.1602 
   C  15    1.0357     1.5835     1.0380     0.6001     0.6000     2.6127 
   C  16    1.5836     1.0356     0.6000     1.0380     1.0380     2.7466 
   C  17    3.5891     1.1964     1.7928     2.9928     2.1561     4.9011 
   N  18    1.0380     2.6085     2.0755     1.1963     2.1602     1.2000 
   C  19    4.3124     2.0714     2.6044     3.7366     2.7387     5.7728 
   C  20    2.0755     4.3164     3.7406     2.6085     3.6434     0.5964 
   C  21    4.1856     1.7928     2.3892     3.5892     2.7389     5.4852 
   C  22    4.5156     2.1562     2.7387     3.9239     2.9891     5.8958 

              F  13      C  14      C  15      C  16      C  17      N  18
              ------------------------------------------------------------------
   F  13    0.0000 
   C  14    3.1643     0.0000 
   C  15    2.6044     1.0380     0.0000 
   C  16    2.7387     0.6001     1.1979     0.0000 
   C  17    1.5837     2.7426     2.7420     2.1561     0.0000 
   N  18    4.1858     1.0356     1.7964     1.5842     3.7365     0.0000 
   C  19    1.0380     3.6393     3.3299     3.1070     1.1964     4.6722 
   C  20    5.7062     2.7425     3.1112     3.3338     5.4851     1.7964 
   C  21    1.7968     3.3300     3.3298     2.7387     0.5964     4.3124 
   C  22    1.5850     3.7366     3.5891     3.1642     1.0357     4.7484 

              C  19      C  20      C  21      C  22
              --------------------------------------------
   C  19    0.0000 
   C  20    6.3325     0.0000 
   C  21    1.0380     6.0717     0.0000 
   C  22    0.5989     6.4726     0.6000     0.0000 



ATOMIC CHARGES
   C   1    0.0486153292
   C   2    0.2342127573
   C   3    0.1943123135
   C   4    0.3350018327
   O   5   -0.2484845635
   C   6    0.1396054313
   C   7    0.0567787118
   O   8   -0.4705634048
   C   9    0.1390338185
   C  10   -0.0199630105
   C  11    0.0365926853
   O  12   -0.4434013319
   F  13   -0.2043849912
   C  14   -0.0010944448
   C  15   -0.0010944448
   C  16    0.0365926853
   C  17    0.0015527606
   N  18   -0.1206124280
   C  19    0.0294295033
   C  20    0.2556475255
   C  21   -0.0000637800
   C  22    0.0022870452


BOND ANGLES
   2    1    6   C3  Car  Car    119.913
   2    1   17   C3  Car  Car    119.945
   6    1   17  Car  Car  Car    120.142
   1    2    8  Car   C3   O3    119.913
   4    3    7   C2   C3   C3    120.115
   4    3   18   C2   C3   N3    119.940
   7    3   18   C3   C3   N3    119.945
   3    4    5   C3   C2   O2    119.940
   3    4   12   C3   C2   O3    120.115
   5    4   12   O2   C2   O3    119.945
   1    6   13  Car  Car    F    120.142
   1    6   19  Car  Car  Car    119.913
  13    6   19    F  Car  Car    119.945
   3    7   10   C3   C3  Car    119.908
   2    8    9   C3   O3  Car    119.712
   8    9   11   O3  Car  Car    120.146
   8    9   16   O3  Car  Car    119.908
  11    9   16  Car  Car  Car    119.945
   7   10   14   C3  Car  Car    120.146
   7   10   15   C3  Car  Car    119.913
  14   10   15  Car  Car  Car    119.940
   9   11   15  Car  Car  Car    119.945
   4   12   20   C2   O3   C3    119.908
  10   14   16  Car  Car  Car    119.940
  10   15   11  Car  Car  Car    120.115
   9   16   14  Car  Car  Car    120.115
   1   17   21  Car  Car  Car    120.142
   6   19   22  Car  Car  Car    119.945
  17   21   22  Car  Car  Car    119.913
  19   22   21  Car  Car  Car    119.945


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


CHIRAL ATOMS
  17   21   22   19      0.026