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Digam 4-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}butanoic acid
Digam
4-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}butanoic acid ID: BBC/478
Supplier:Aronis

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SMILES:C1(=O)OC(OC(=O)C1=CNCCCC(=O)O)(C)C	
FORMULA: C11H15NO6
MASS: 257.2399
EXACT MASS: 257.0899372
INTERATOMIC DISTANCES

              C   1      O   2      C   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   O   2    0.8250     0.0000 
   C   3    1.4241     0.8208     0.0000 
   O   4    1.6457     1.4240     0.8208     0.0000 
   C   5    1.4240     1.6457     1.4241     0.8250     0.0000 
   C   6    0.8250     1.4314     1.6500     1.4314     0.8250     0.0000 
   C   7    1.4314     2.1859     2.4750     2.1859     1.4314     0.8250 
   N   8    2.1838     2.8611     2.9773     2.4834     1.6584     1.4298 
   C   9    2.4778     2.9808     2.8652     2.1960     1.4411     1.6528 
   C  10    3.3028     3.7873     3.6051     2.8733     2.1955     2.4778 
   C  11    3.7843     4.1334     3.7925     2.9921     2.4877     2.9781 
   C  12    4.5969     4.9583     4.6057     3.7983     3.3126     3.7840 
   O  13    5.1561     5.4192     4.9639     4.1432     3.7926     4.3692 
   O  14    4.9527     5.4170     5.1628     4.3824     3.7934     4.1277 
   O  15    0.8250     1.4277     2.1772     2.4707     2.1787     1.4277 
   O  16    2.1787     2.4707     2.1772     1.4277     0.8250     1.4277 
   C  17    1.6416     0.8166     0.8281     1.6488     2.1787     2.1807 
   C  18    2.1742     1.6408     0.8201     0.8208     1.6458     2.1809 

              C   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.8222     0.0000 
   C   9    1.4265     0.8250     0.0000 
   C  10    2.1801     1.4289     0.8250     0.0000 
   C  11    2.8555     2.1828     1.4289     0.8250     0.0000 
   C  12    3.5935     2.8579     2.1827     1.4289     0.8249     0.0000 
   O  13    4.2844     3.5961     2.8579     2.1828     1.4289     0.8250 
   O  14    3.7778     2.9745     2.4749     1.6499     1.4289     0.8250 
   O  15    1.6521     2.4743     2.9756     3.7812     4.3671     5.1533 
   O  16    1.6521     1.4403     0.8411     1.4456     1.6628     2.4877 
   C  17    2.9719     3.5962     3.6027     4.3741     4.6067     5.4237 
   C  18    2.9732     3.3042     2.9849     3.6102     3.6149     4.3855 

              O  13      O  14      O  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    1.4290     0.0000 
   O  15    5.7769     5.4100     0.0000 
   O  16    2.9842     2.9896     2.8554     0.0000 
   C  17    5.7919     5.9601     2.1705     2.9707     0.0000 
   C  18    4.6161     5.0364     2.9652     2.1783     1.4292     0.0000 




ATOMIC CHARGES
   C   1    0.3512145304
   O   2   -0.4169889780
   C   3    0.2757820091
   O   4   -0.4169889780
   C   5    0.3512145304
   C   6    0.1671264405
   C   7    0.0930401987
   N   8   -0.2358669567
   C   9    0.1128327542
   C  10    0.0351284330
   C  11    0.1158778063
   C  12    0.3649183885
   O  13   -0.2456530207
   O  14   -0.2456530207
   O  15   -0.2445211041
   O  16   -0.2445211041
   C  17    0.0915290357
   C  18    0.0915290357


BOND ANGLES
   2    1   15   O3   C2   O2    119.831
   6    1   15   C2   C2   O2    119.831
   2    1    6   O3   C2   C2    120.338
   1    2    3   C2   O3   C3    119.832
   2    3    4   O3   C3   O3    120.335
   2    3   17   O3   C3   C3     59.376
   2    3   18   O3   C3   C3    179.634
   4    3   17   O3   C3   C3    179.711
   4    3   18   O3   C3   C3     60.030
  17    3   18   C3   C3   C3    120.259
   3    4    5   C3   O3   C2    119.832
   4    5    6   O3   C2   C2    120.338
   4    5   16   O3   C2   O2    119.831
   6    5   16   C2   C2   O2    119.831
   5    6    7   C2   C2   C2    120.338
   1    6    5   C2   C2   C2    119.323
   1    6    7   C2   C2   C2    120.338
   6    7    8   C2   C2  Npl    120.451
   7    8    9   C2  Npl   C3    119.998
   8    9   10  Npl   C3   C3    119.999
   9   10   11   C3   C3   C3    119.999
  10   11   12   C3   C3  Cac    120.005
  11   12   13   C3  Cac O.co2    120.005
  11   12   14   C3  Cac O.co2    119.993
  13   12   14 O.co2  Cac O.co2    120.002


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