
 (2S)-3-{[(3-chloro-4-methyl-5-sulfophenyl)carbamoyl]amino}-2-(methylamino)propanoic acid

 39 39  0  0  0  0  0  0  0  0999 V2000
   -2.0845   -3.4208    2.4216 C   0  0  0  0  0
   -0.6383   -3.4067    1.9992 C   0  0  0  0  0
   -0.2171   -2.8414    0.7776 C   0  0  0  0  0
    1.1391   -2.8434    0.4007 C   0  0  0  0  0
    2.1057   -3.4332    1.2161 C   0  0  0  0  0
    1.6970   -4.0341    2.4038 C   0  0  0  0  0
    0.3479   -4.0263    2.7879 C   0  0  0  0  0
   -0.0384   -4.8293    4.2741 Cl  0  0  0  0  0
    3.4470   -3.3741    0.7826 N   0  0  0  0  0
    4.5432   -3.9653    1.3719 C   0  0  0  0  0
    4.5419   -4.6930    2.3552 O   0  0  0  0  0
    5.7104   -3.6210    0.7193 N   0  0  0  0  0
    6.9597   -4.2760    1.1032 C   0  0  0  0  0
    8.2087   -3.6165    0.4869 C   0  0  0  0  0
    8.1548   -3.8797   -1.0178 C   0  0  0  0  0
    7.2680   -3.5077   -1.7767 O   0  0  0  0  0
    9.1902   -4.6092   -1.4766 O   0  0  0  0  0
    8.3012   -2.1505    0.6986 N   0  0  0  0  0
    8.5492   -1.8143    2.0947 C   0  0  0  0  0
   -1.3806   -2.1434   -0.3782 S   0  0  0  0  0
   -0.6491   -1.6127   -1.5100 O   0  0  0  0  0
   -2.4565   -3.0884   -0.5697 O   0  0  0  0  0
   -1.9857   -0.8529    0.3756 O   0  0  0  0  0
   -2.1970   -3.4536    3.5093 H   0  0  0  0  0
   -2.5934   -4.2887    1.9918 H   0  0  0  0  0
   -2.6078   -2.5106    2.1212 H   0  0  0  0  0
    1.4361   -2.3934   -0.5450 H   0  0  0  0  0
    2.4129   -4.5151    3.0638 H   0  0  0  0  0
    3.6321   -2.8477   -0.0582 H   0  0  0  0  0
    5.6208   -3.4047   -0.2671 H   0  0  0  0  0
    6.8815   -5.3235    0.7868 H   0  0  0  0  0
    7.0303   -4.2727    2.1972 H   0  0  0  0  0
    9.1096   -4.1042    0.8796 H   0  0  0  0  0
    9.0457   -4.6591   -2.4446 H   0  0  0  0  0
    7.4139   -1.7316    0.4129 H   0  0  0  0  0
    9.4443   -2.3171    2.4748 H   0  0  0  0  0
    7.6971   -2.0664    2.7331 H   0  0  0  0  0
    8.7188   -0.7364    2.1807 H   0  0  0  0  0
   -2.3440   -0.2468   -0.3060 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
(2S)-3-{[(3-chloro-4-methyl-5-sulfophenyl)carbamoyl]amino}-2-(methylamino)propanoic acid

>  <PubChem CID>
86679037

>  <Formula>
C12H16ClN3O6S

>  <Molecular Weight>
365.785000

>  <IUPAC Name>
(2S)-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoylamino]-2-(methylamino)propanoic acid

>  <XlogP>
-2.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=C(C=C1Cl)NC(=O)NCC(C(=O)O)NC)S(=O)(=O)O

>  <Isomeric SMILES>
CC1=C(C=C(C=C1Cl)NC(=O)NC[C@@H](C(=O)O)NC)S(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C12H16ClN3O6S/c1-6-8(13)3-7(4-10(6)23(20,21)22)16-12(19)15-5-9(14-2)11(17)18/h3-4,9,14H,5H2,1-2H3,(H,17,18)(H2,15,16,19)(H,20,21,22)/t9-/m0/s1

>  <InChI Key>
AHZWXAFRKTVLQM-VIFPVBQESA-N

