
 aspartame

 39 39  0  0  0  0  0  0  0  0999 V2000
    1.1474    2.8781   -1.8209 C   0  0  0  0  0
    2.5138    2.6951   -1.4520 O   0  0  0  0  0
    2.9146    1.3909   -1.3828 C   0  0  0  0  0
    2.2202    0.4346   -1.7077 O   0  0  0  0  0
    4.3993    1.2810   -1.0009 C   0  0  0  0  0
    5.1650    0.9848   -2.3008 C   0  0  0  0  0
    6.6501    0.7953   -2.1071 C   0  0  0  0  0
    7.1686   -0.4609   -1.7685 C   0  0  0  0  0
    8.5411   -0.6292   -1.5782 C   0  0  0  0  0
    9.4053    0.4552   -1.7170 C   0  0  0  0  0
    8.8989    1.7095   -2.0489 C   0  0  0  0  0
    7.5283    1.8792   -2.2456 C   0  0  0  0  0
    4.8805    2.5060   -0.3555 N   0  0  0  0  0
    4.6804    2.7201    0.9910 C   0  0  0  0  0
    4.2540    1.8563    1.7534 O   0  0  0  0  0
    5.1109    4.1247    1.4728 C   0  0  0  0  0
    4.3196    4.5339    2.7146 C   0  0  0  0  0
    2.8957    4.8376    2.3362 C   0  0  0  0  0
    2.3469    4.6181    1.2700 O   0  0  0  0  0
    2.2274    5.4472    3.3346 O   0  0  0  0  0
    6.5655    4.0857    1.7479 N   0  0  0  0  0
    0.4938    2.5481   -1.0083 H   0  0  0  0  0
    0.9140    2.3463   -2.7488 H   0  0  0  0  0
    0.9833    3.9461   -1.9893 H   0  0  0  0  0
    4.4967    0.4550   -0.2865 H   0  0  0  0  0
    5.0009    1.7932   -3.0272 H   0  0  0  0  0
    4.7557    0.0849   -2.7801 H   0  0  0  0  0
    6.5085   -1.3175   -1.6515 H   0  0  0  0  0
    8.9368   -1.6070   -1.3177 H   0  0  0  0  0
   10.4730    0.3248   -1.5630 H   0  0  0  0  0
    9.5698    2.5582   -2.1504 H   0  0  0  0  0
    7.1509    2.8669   -2.5000 H   0  0  0  0  0
    5.0280    3.3204   -0.9364 H   0  0  0  0  0
    4.9397    4.8469    0.6658 H   0  0  0  0  0
    4.7483    5.4500    3.1387 H   0  0  0  0  0
    4.3234    3.7541    3.4837 H   0  0  0  0  0
    1.3271    5.5874    2.9720 H   0  0  0  0  0
    6.7603    3.2885    2.3593 H   0  0  0  0  0
    6.8459    4.9141    2.2698 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 37  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
M  END

>  <Chemical Name>
aspartame

>  <PubChem CID>
134601

>  <Formula>
C14H18N2O5

>  <Molecular Weight>
294.307000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-2.700

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1

>  <InChI Key>
IAOZJIPTCAWIRG-QWRGUYRKSA-N

