
 3-(3-(4-Octylphenyl)-2-oxoimidazolidin-1-yl)propanoic acid

 55 56  0  0  0  0  0  0  0  0999 V2000
    1.8601   -0.9315   -1.7834 C   0  0  0  0  0
    3.1713   -0.6774   -1.0568 C   0  0  0  0  0
    3.6664    0.7513   -1.2790 C   0  0  0  0  0
    4.9935    0.9996   -0.5600 C   0  0  0  0  0
    5.4811    2.4325   -0.7776 C   0  0  0  0  0
    6.8241    2.6782   -0.0872 C   0  0  0  0  0
    7.3010    4.1147   -0.3067 C   0  0  0  0  0
    8.6666    4.3582    0.3406 C   0  0  0  0  0
    9.1287    5.7787    0.1364 C   0  0  0  0  0
    8.9919    6.7300    1.1485 C   0  0  0  0  0
    9.3963    8.0554    0.9394 C   0  0  0  0  0
    9.9369    8.4718   -0.2875 C   0  0  0  0  0
   10.0704    7.5075   -1.2920 C   0  0  0  0  0
    9.6746    6.1795   -1.0851 C   0  0  0  0  0
   10.3241    9.8247   -0.4851 N   0  0  0  0  0
   10.2492   10.8256    0.5584 C   0  0  0  0  0
   10.5551   12.1392   -0.1418 C   0  0  0  0  0
   11.1756   11.7325   -1.3740 N   0  0  0  0  0
   10.9157   10.3789   -1.6445 C   0  0  0  0  0
   11.1634    9.8467   -2.7144 O   0  0  0  0  0
   11.5903   12.6777   -2.3965 C   0  0  0  0  0
   10.4259   13.1974   -3.2217 C   0  0  0  0  0
   10.9352   14.1728   -4.2342 C   0  0  0  0  0
   11.1422   15.3609   -4.0409 O   0  0  0  0  0
   11.2051   13.6101   -5.4242 O   0  0  0  0  0
    1.5218   -1.9573   -1.6074 H   0  0  0  0  0
    1.9770   -0.7929   -2.8630 H   0  0  0  0  0
    1.0783   -0.2506   -1.4321 H   0  0  0  0  0
    3.9230   -1.3921   -1.4115 H   0  0  0  0  0
    3.0301   -0.8597    0.0149 H   0  0  0  0  0
    2.9130    1.4615   -0.9170 H   0  0  0  0  0
    3.7917    0.9335   -2.3534 H   0  0  0  0  0
    5.7479    0.2940   -0.9287 H   0  0  0  0  0
    4.8721    0.8121    0.5137 H   0  0  0  0  0
    4.7346    3.1369   -0.3909 H   0  0  0  0  0
    5.5819    2.6265   -1.8524 H   0  0  0  0  0
    7.5716    1.9780   -0.4794 H   0  0  0  0  0
    6.7286    2.4825    0.9877 H   0  0  0  0  0
    6.5631    4.8132    0.1084 H   0  0  0  0  0
    7.3570    4.3192   -1.3835 H   0  0  0  0  0
    9.4147    3.6738   -0.0792 H   0  0  0  0  0
    8.6185    4.1342    1.4137 H   0  0  0  0  0
    8.5657    6.4511    2.1098 H   0  0  0  0  0
    9.2688    8.7461    1.7670 H   0  0  0  0  0
   10.4822    7.7524   -2.2657 H   0  0  0  0  0
    9.7932    5.4640   -1.8962 H   0  0  0  0  0
   11.0103   10.5990    1.3133 H   0  0  0  0  0
    9.2588   10.8570    1.0219 H   0  0  0  0  0
    9.6325   12.6807   -0.3748 H   0  0  0  0  0
   11.2240   12.7830    0.4360 H   0  0  0  0  0
   12.3076   12.1711   -3.0547 H   0  0  0  0  0
   12.1266   13.4957   -1.9028 H   0  0  0  0  0
    9.6866   13.7107   -2.5966 H   0  0  0  0  0
    9.8896   12.3854   -3.7267 H   0  0  0  0  0
   11.5466   14.3426   -5.9787 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 55  1  0  0  0
M  END

>  <Chemical Name>
3-(3-(4-Octylphenyl)-2-oxoimidazolidin-1-yl)propanoic acid

>  <PubChem CID>
46199365

>  <Formula>
C20H30N2O3

>  <Molecular Weight>
346.471000

>  <IUPAC Name>
3-[3-(4-octylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCCCC1=CC=C(C=C1)N2CCN(C2=O)CCC(=O)O

>  <Isomeric SMILES>
CCCCCCCCC1=CC=C(C=C1)N2CCN(C2=O)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C20H30N2O3/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)22-16-15-21(20(22)25)14-13-19(23)24/h9-12H,2-8,13-16H2,1H3,(H,23,24)

>  <InChI Key>
AIWHHHWZENRUGR-UHFFFAOYSA-N

