
 (S)-MCPG

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2070    0.4303    0.5542 C   0  0  0  0  0
    2.5290   -0.2514    0.1755 C   0  0  0  0  0
    3.1076   -0.9742    1.4019 C   0  0  0  0  0
    4.0119   -0.3266    2.2659 C   0  0  0  0  0
    4.5336   -0.9740    3.3907 C   0  0  0  0  0
    4.1523   -2.2845    3.6870 C   0  0  0  0  0
    3.2326   -2.9348    2.8597 C   0  0  0  0  0
    2.7107   -2.2827    1.7361 C   0  0  0  0  0
    4.7378   -2.9374    4.8822 C   0  0  0  0  0
    5.5276   -2.4323    5.6576 O   0  0  0  0  0
    4.3117   -4.2023    5.0487 O   0  0  0  0  0
    2.2668   -1.2364   -1.0062 C   0  0  0  0  0
    1.2792   -1.9341   -1.1825 O   0  0  0  0  0
    3.2980   -1.3073   -1.8851 O   0  0  0  0  0
    3.4565    0.8147   -0.3084 N   0  0  0  0  0
    0.7543    0.9335   -0.3089 H   0  0  0  0  0
    1.3478    1.1774    1.3448 H   0  0  0  0  0
    0.4727   -0.2972    0.9209 H   0  0  0  0  0
    4.3201    0.6999    2.0701 H   0  0  0  0  0
    5.2371   -0.4471    4.0325 H   0  0  0  0  0
    2.9093   -3.9495    3.0801 H   0  0  0  0  0
    1.9808   -2.8205    1.1329 H   0  0  0  0  0
    4.7790   -4.4995    5.8574 H   0  0  0  0  0
    3.0095   -1.9876   -2.5298 H   0  0  0  0  0
    3.0243    1.2775   -1.1078 H   0  0  0  0  0
    4.2654    0.3275   -0.7063 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2 15  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 21  1  0  0  0
  8 22  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 23  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 24  1  0  0  0
 15 25  1  0  0  0
 15 26  1  0  0  0
M  END

>  <Chemical Name>
(S)-MCPG

>  <PubChem CID>
446355

>  <Formula>
C10H11NO4

>  <Molecular Weight>
209.201000

>  <IUPAC Name>
4-[(1S)-1-amino-1-carboxyethyl]benzoic acid

>  <XlogP>
-2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

>  <InChI Key>
DNCAZYRLRMTVSF-JTQLQIEISA-N

