
 US9212196, Derivative 30

 40 40  0  0  0  0  0  0  0  0999 V2000
   -1.1162    0.3713    1.7493 C   0  0  0  0  0
    0.2199    0.3338    2.1523 C   0  0  0  0  0
    1.1820   -0.2165    1.3108 C   0  0  0  0  0
    0.8104   -0.7772    0.0902 C   0  0  0  0  0
   -0.5256   -0.7398   -0.3141 C   0  0  0  0  0
   -1.4990   -0.1592    0.5098 C   0  0  0  0  0
   -2.9423   -0.1009    0.0753 C   0  0  0  0  0
   -3.6319    1.5358   -0.1636 P   0  0  0  0  0
   -3.7995    2.3664    1.0713 O   0  0  0  0  0
   -2.7193    2.3219   -1.4875 C   0  0  0  0  0
   -3.2898    3.6777   -1.8992 C   0  0  0  0  0
   -2.4873    4.3493   -3.0165 C   0  0  0  0  0
   -2.6646    3.5952   -4.3433 C   0  0  0  0  0
   -2.0930    2.5688   -4.6740 O   0  0  0  0  0
   -3.6005    4.1399   -5.1533 O   0  0  0  0  0
   -2.9483    5.7531   -3.1524 N   0  0  0  0  0
   -5.0783    1.2499   -0.8267 O   0  0  0  0  0
    2.4729   -0.2655    1.7603 O   0  0  0  0  0
    3.3547    0.5191    0.9629 C   0  0  0  0  0
    3.3489    1.9938    1.3201 C   0  0  0  0  0
    3.0718    2.9168    0.5705 O   0  0  0  0  0
    3.7369    2.2381    2.5893 O   0  0  0  0  0
   -1.8567    0.8180    2.4121 H   0  0  0  0  0
    0.5067    0.7377    3.1194 H   0  0  0  0  0
    1.5483   -1.2584   -0.5449 H   0  0  0  0  0
   -0.7979   -1.1764   -1.2727 H   0  0  0  0  0
   -3.5497   -0.6371    0.8144 H   0  0  0  0  0
   -3.0608   -0.6517   -0.8658 H   0  0  0  0  0
   -2.7097    1.6344   -2.3387 H   0  0  0  0  0
   -1.6803    2.4486   -1.1637 H   0  0  0  0  0
   -3.3048    4.3225   -1.0109 H   0  0  0  0  0
   -4.3354    3.5482   -2.2055 H   0  0  0  0  0
   -1.4187    4.3734   -2.7781 H   0  0  0  0  0
   -3.6211    3.5406   -5.9294 H   0  0  0  0  0
   -3.8824    5.7302   -3.5713 H   0  0  0  0  0
   -2.3714    6.2137   -3.8576 H   0  0  0  0  0
   -5.6927    2.0040   -0.7151 H   0  0  0  0  0
    3.1673    0.4129   -0.1124 H   0  0  0  0  0
    4.3727    0.1479    1.1283 H   0  0  0  0  0
    3.6867    3.2129    2.6736 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8 17  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 40  1  0  0  0
M  END

>  <Chemical Name>
US9212196, Derivative 30

>  <PubChem CID>
122197960

>  <Formula>
C13H18NO7P

>  <Molecular Weight>
331.261000

>  <IUPAC Name>
(2R)-2-amino-4-[[4-(carboxymethoxy)phenyl]methyl-hydroxyphosphoryl]butanoic acid

>  <XlogP>
-3.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC(=CC=C1CP(=O)(CCC(C(=O)O)N)O)OCC(=O)O

>  <Isomeric SMILES>
C1=CC(=CC=C1CP(=O)(CC[C@H](C(=O)O)N)O)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C13H18NO7P/c14-11(13(17)18)5-6-22(19,20)8-9-1-3-10(4-2-9)21-7-12(15)16/h1-4,11H,5-8,14H2,(H,15,16)(H,17,18)(H,19,20)/t11-/m1/s1

>  <InChI Key>
XHNVTQBHEJKWLF-LLVKDONJSA-N

