Mrv0541 02241209052D          

 20 19  0  0  0  0            999 V2000
   -2.2259   -1.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279   -1.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    0.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -0.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    0.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    1.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    1.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.0830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034   -0.2467    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB017895

> <DATABASE_NAME>
foodb

> <SMILES>
NC(CCC(=O)NC(CSSCC=C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O5S2/c1-2-5-19-20-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,7-8H,1,3-6,12H2,(H,13,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
VTEHWEWRSAXLHY-UHFFFAOYSA-N

> <FORMULA>
C11H18N2O5S2

> <MOLECULAR_WEIGHT>
322.401

> <EXACT_MASS>
322.065713076

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.603491332858955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{[1-carboxy-2-(prop-2-en-1-yldisulfanyl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-2.538329545792439

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7891111255692627

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7098861665699223

> <JCHEM_PKA_STRONGEST_BASIC>
9.312043531435169

> <JCHEM_POLAR_SURFACE_AREA>
129.71999999999997

> <JCHEM_REFRACTIVITY>
78.2322

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{[1-carboxy-2-(prop-2-en-1-yldisulfanyl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017895

> <GENERIC_NAME>
L-gamma-Glutamyl-S-allylthio-L-cysteine

$$$$