
 MLS000080863

 40 40  0  0  0  0  0  0  0  0999 V2000
    2.8330    5.5350   -0.1554 C   0  0  0  0  0
    3.5710    4.2619   -0.4444 C   0  0  0  0  0
    2.8773    3.0810   -0.7259 C   0  0  0  0  0
    3.5583    1.8883   -1.0418 C   0  0  0  0  0
    4.9694    1.8860   -1.0858 C   0  0  0  0  0
    5.6523    3.0763   -0.8146 C   0  0  0  0  0
    4.9631    4.2510   -0.5002 C   0  0  0  0  0
    5.6443    0.6852   -1.4077 N   0  0  0  0  0
    7.0014    0.4639   -1.4651 C   0  0  0  0  0
    7.8953    1.2637   -1.2233 O   0  0  0  0  0
    7.2769   -0.8426   -1.7883 N   0  0  0  0  0
    8.6463   -1.3425   -1.8365 C   0  0  0  0  0
    9.2789   -1.5243   -0.4467 C   0  0  0  0  0
    8.6632   -2.5990    0.4554 C   0  0  0  0  0
    6.9880   -2.2737    1.1067 S   0  0  0  0  0
    7.2948   -0.7246    1.9995 C   0  0  0  0  0
    8.7371   -2.6280   -2.6621 C   0  0  0  0  0
    9.7273   -3.3270   -2.8096 O   0  0  0  0  0
    7.5857   -2.9438   -3.3004 O   0  0  0  0  0
    2.7403    0.6546   -1.3175 C   0  0  0  0  0
    1.8751    5.3303    0.3334 H   0  0  0  0  0
    2.6482    6.0775   -1.0879 H   0  0  0  0  0
    3.4116    6.1767    0.5177 H   0  0  0  0  0
    1.7886    3.0889   -0.7007 H   0  0  0  0  0
    6.7358    3.1307   -0.8387 H   0  0  0  0  0
    5.5323    5.1564   -0.3003 H   0  0  0  0  0
    5.0773   -0.1398   -1.5157 H   0  0  0  0  0
    6.5917   -1.3754   -2.3083 H   0  0  0  0  0
    9.2301   -0.5961   -2.3908 H   0  0  0  0  0
    9.3097   -0.5657    0.0831 H   0  0  0  0  0
   10.3304   -1.8052   -0.5975 H   0  0  0  0  0
    9.3172   -2.7534    1.3211 H   0  0  0  0  0
    8.6243   -3.5577   -0.0718 H   0  0  0  0  0
    6.4737   -0.5484    2.6996 H   0  0  0  0  0
    7.3340    0.1189    1.3082 H   0  0  0  0  0
    8.2275   -0.7777    2.5666 H   0  0  0  0  0
    7.8191   -3.7481   -3.8124 H   0  0  0  0  0
    1.6663    0.8698   -1.3048 H   0  0  0  0  0
    2.9337   -0.1058   -0.5542 H   0  0  0  0  0
    2.9766    0.2518   -2.3077 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 25  1  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 11 28  1  0  0  0
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 15 16  1  0  0  0
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 20 40  1  0  0  0
M  END

>  <Chemical Name>
MLS000080863

>  <PubChem CID>
664998

>  <Formula>
C14H20N2O3S

>  <Molecular Weight>
296.385000

>  <IUPAC Name>
(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=C(C=C1)NC(=O)NC(CCSC)C(=O)O)C

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)NC(=O)N[C@@H](CCSC)C(=O)O)C

>  <InChI Std. ID>
InChI=1S/C14H20N2O3S/c1-9-4-5-11(10(2)8-9)15-14(19)16-12(13(17)18)6-7-20-3/h4-5,8,12H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1

>  <InChI Key>
AAOBSPUWTDJXRC-LBPRGKRZSA-N

