Sign In Join Free

Products Information

(S)-4-(methoxycarbonyl)-2-(4-biphenylcarboxylic amido)butanoic acid
(S)-4-(methoxycarbonyl)-2-(4-biphenylcarboxylic amido)butanoic acid
ID: BP-12043
Supplier:BroadPharm

Get a quote


SMILES:c1cccc(c1)c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)OC	
FORMULA: C19H19NO5
MASS: 341.3579
EXACT MASS: 341.1263227
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8235     0.0000 
   C   3    1.4277     0.8257     0.0000 
   C   4    1.6514     1.4314     0.8257     0.0000 
   C   5    1.4314     1.6514     1.4277     0.8235     0.0000 
   C   6    0.8299     1.4348     1.6554     1.4348     0.8299     0.0000 
   C   7    2.1842     2.4758     2.1817     1.4278     0.8244     1.4290 
   C   8    2.8604     2.9770     2.4758     1.6501     1.4290     2.1852 
   C   9    3.5999     3.7839     3.3015     2.4758     2.1842     2.8604 
   C  10    3.7867     4.1313     3.7861     2.9797     2.4799     2.9770 
   C  11    3.3056     3.7861     3.6006     2.8626     2.1880     2.4758 
   C  12    2.4799     2.9797     2.8626     2.1881     1.4349     1.6501 
   C  13    4.5957     4.9514     4.5930     3.7797     3.3000     3.7793 
   N  14    5.1551     5.4133     4.9527     4.1270     3.7819     4.3655 
   O  15    4.9529     5.4118     5.1525     4.3655     3.7816     4.1230 
   C  16    5.9492     6.2280     5.7729     4.9471     4.5911     5.1491 
   C  17    6.2292     6.6000     6.2272     5.4080     4.9486     5.4065 
   C  18    6.5496     6.7539     6.2281     5.4085     5.1512     5.7741 
   C  19    7.3331     7.5612     7.0474     6.2263     5.9472     6.5459 
   C  20    7.9549     8.1239     7.5584     6.7491     6.5447     7.1889 
   O  21    7.8691     7.9557     7.3315     6.5457     6.4402     7.1422 
   O  22    8.7289     8.9214     8.3691     7.5566     7.3283     7.9514 
   C  23    9.3666     9.5106     8.9186     8.1192     7.9500     8.6077 
   O  24    5.7771     6.2300     5.9491     5.1518     4.5938     4.9473 
   O  25    7.0486     7.4243     7.0468     6.2261     5.7729     6.2242 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8257     0.0000 
   C   9    1.4314     0.8257     0.0000 
   C  10    1.6555     1.4348     0.8318     0.0000 
   C  11    1.4348     1.6554     1.4348     0.8257     0.0000 
   C  12    0.8318     1.4348     1.6555     1.4314     0.8257     0.0000 
   C  13    2.4756     2.1816     1.4276     0.8201     1.4289     2.1825 
   N  14    2.9764     2.4769     1.6512     1.4264     2.1813     2.8578 
   O  15    2.9759     2.8579     2.1830     1.4230     1.6473     2.4730 
   C  16    3.7792     3.2971     2.4714     2.1777     2.8554     3.5940 
   C  17    4.1243     3.7787     2.9724     2.4687     2.9707     3.7774 
   C  18    4.3655     3.7792     2.9722     2.8554     3.5956     4.2868 
   C  19    5.1510     4.5910     3.7773     3.5917     4.2843     5.0165 
   C  20    5.7725     5.1483     4.3606     4.2818     5.0150     5.7132 
   O  21    5.7132     5.0150     4.2818     4.3606     5.1483     5.7725 
   O  22    6.5447     5.9444     5.1463     5.0116     5.7108     6.4393 
   C  23    7.1872     6.5420     5.7676     5.7083     6.4376     7.1397 
   O  24    3.7815     3.5959     2.8578     2.1770     2.4715     3.2972 
   O  25    4.9485     4.5909     3.7778     3.2930     3.7755     4.5891 

              C  13      N  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   N  14    0.8201     0.0000 
   O  15    0.8265     1.4230     0.0000 
   C  16    1.4265     0.8202     1.6486     0.0000 
   C  17    1.6486     1.4231     1.4265     0.8265     0.0000 
   C  18    2.1814     1.4290     2.4743     0.8257     1.4302     0.0000 
   C  19    2.8554     2.1804     2.9722     1.4289     1.6500     0.8243 
   C  20    3.5923     2.8554     3.7773     2.1813     2.4742     1.4264 
   O  21    3.7746     2.9722     4.1187     2.4701     2.9694     1.6444 
   O  22    4.2819     3.5918     4.3607     2.8554     2.9722     2.1792 
   C  23    5.0120     4.2819     5.1463     3.5923     3.7773     2.8529 
   O  24    1.4302     1.6446     0.8243     1.4303     0.8243     2.1838 
   O  25    2.4729     2.1771     2.1792     1.4302     0.8243     1.6514 

              C  19      C  20      O  21      O  22      C  23      O  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.8243     0.0000 
   O  21    1.4230     0.8182     0.0000 
   O  22    1.4265     0.8243     1.4231     0.0000 
   C  23    2.1792     1.4265     1.6445     0.8243     0.0000 
   O  24    2.4743     3.2985     3.7752     3.7774     4.5893     0.0000 
   O  25    1.4302     2.1838     2.8532     2.4743     3.2985     1.4265 

              O  25
              -----------
   O  25    0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   C   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000147
   C   6    0.0000000000
   C   7    0.0000036698
   C   8    0.0001467896
   C   9    0.0045647678
   C  10    0.0550520567
   C  11    0.0045647678
   C  12    0.0001467896
   C  13    0.2652332446
   N  14   -0.1918204682
   O  15   -0.2683563658
   C  16    0.1986151844
   C  17    0.3842232050
   C  18    0.0449369880
   C  19    0.1119152130
   C  20    0.3171607666
   O  21   -0.2501026894
   O  22   -0.4443860526
   C  23    0.2556003979
   O  24   -0.2437491398
   O  25   -0.2437491398


BOND ANGLES
   2    1    6  Car  Car  Car    120.412
   1    2    3  Car  Car  Car    119.915
   2    3    4  Car  Car  Car    120.169
   3    4    5  Car  Car  Car    119.915
   4    5    6  Car  Car  Car    120.412
   4    5    7  Car  Car  Car    120.089
   6    5    7  Car  Car  Car    119.499
   1    6    5  Car  Car  Car    119.176
   5    7    8  Car  Car  Car    119.996
   5    7   12  Car  Car  Car    120.089
   8    7   12  Car  Car  Car    119.915
   7    8    9  Car  Car  Car    120.169
   8    9   10  Car  Car  Car    119.915
   9   10   11  Car  Car  Car    119.915
   9   10   13  Car  Car   C2    119.585
  11   10   13  Car  Car   C2    120.500
  10   11   12  Car  Car  Car    120.169
   7   12   11  Car  Car  Car    119.915
  10   13   14  Car   C2  Nam    120.831
  10   13   15  Car   C2   O2    119.585
  14   13   15  Nam   C2   O2    119.585
  13   14   16   C2  Nam   C3    120.834
  14   16   17  Nam   C3  Cac    119.581
  14   16   18  Nam   C3   C3    120.510
  17   16   18  Cac   C3   C3    119.909
  16   17   24   C3  Cac O.co2    120.083
  16   17   25   C3  Cac O.co2    120.086
  24   17   25 O.co2  Cac O.co2    119.831
  16   18   19   C3   C3   C3    120.004
  18   19   20   C3   C3   C2    119.827
  19   20   21   C3   C2   O2    120.086
  19   20   22   C3   C2   O3    119.831
  21   20   22   O2   C2   O3    120.083
  20   22   23   C2   O3   C3    119.831


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


CHIRAL ATOMS
  21   20   22   23      0.026