
 2-amino-2-methyl-4-phosphonobutanoic acid

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.6549   -0.6053   -0.2943 C   0  0  0  0  0
    2.0872   -0.1138   -0.5607 C   0  0  0  0  0
    2.9569   -0.3759    0.6902 C   0  0  0  0  0
    4.4670   -0.1752    0.5584 C   0  0  0  0  0
    5.0523    1.4640    0.2399 P   0  0  0  0  0
    4.6830    2.1022   -1.0575 O   0  0  0  0  0
    4.6507    2.3497    1.5085 O   0  0  0  0  0
    6.6427    1.3886    0.4167 O   0  0  0  0  0
    2.6050   -0.8912   -1.7892 C   0  0  0  0  0
    3.0793   -2.0165   -1.7897 O   0  0  0  0  0
    2.4512   -0.2225   -2.9521 O   0  0  0  0  0
    1.9971    1.3383   -0.8442 N   0  0  0  0  0
    0.0041   -0.4387   -1.1615 H   0  0  0  0  0
    0.2071   -0.0961    0.5670 H   0  0  0  0  0
    0.6401   -1.6827   -0.0904 H   0  0  0  0  0
    2.8011   -1.4150    1.0120 H   0  0  0  0  0
    2.5955    0.2513    1.5165 H   0  0  0  0  0
    4.8659   -0.8418   -0.2131 H   0  0  0  0  0
    4.9243   -0.5066    1.4991 H   0  0  0  0  0
    4.7479    3.3081    1.3608 H   0  0  0  0  0
    7.1011    2.1864    0.0970 H   0  0  0  0  0
    2.8220   -0.8264   -3.6294 H   0  0  0  0  0
    1.4031    1.4544   -1.6706 H   0  0  0  0  0
    2.9078    1.6795   -1.1870 H   0  0  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2 12  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5  8  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 20  1  0  0  0
  8 21  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 22  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
M  END

>  <Chemical Name>
2-amino-2-methyl-4-phosphonobutanoic acid

>  <PubChem CID>
3831196

>  <Formula>
C5H12NO5P

>  <Molecular Weight>
197.127000

>  <IUPAC Name>
2-amino-2-methyl-4-phosphonobutanoic acid

>  <XlogP>
-4.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(CCP(=O)(O)O)(C(=O)O)N

>  <Isomeric SMILES>
CC(CCP(=O)(O)O)(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C5H12NO5P/c1-5(6,4(7)8)2-3-12(9,10)11/h2-3,6H2,1H3,(H,7,8)(H2,9,10,11)

>  <InChI Key>
HONKEGXLWUDTCF-UHFFFAOYSA-N

