Mrv1652309042000172D          

 16 15  0  0  0  0            999 V2000
    0.7985   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419    0.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275   -0.4610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2275   -1.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    0.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -1.2860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3449   -1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -2.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593   -1.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -1.2860    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -0.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 16  8  1  0  0  0  0
  8  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  6  4  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  9  2  0  0  0  0
 10 16  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003603

> <DATABASE_NAME>
foodb

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1

> <INCHI_KEY>
RITKHVBHSGLULN-WHFBIAKZSA-N

> <FORMULA>
C8H14N2O5S

> <MOLECULAR_WEIGHT>
250.272

> <EXACT_MASS>
250.062342258

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.361346952294173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-3.772310175782215

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7783691650062323

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9096914223488342

> <JCHEM_PKA_STRONGEST_BASIC>
9.239048816239574

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
56.311400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-glutamylcysteine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003603

> <GENERIC_NAME>
gamma-Glutamyl-cysteine

$$$$