Mrv0541 02241209352D          

 17 16  0  0  0  0            999 V2000
   -3.5733   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.0014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -1.2378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026809

> <DATABASE_NAME>
chemdb

> <SMILES>
CSCC(NC(=O)CCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O5S/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
UPCDLBPYWXOCOK-UHFFFAOYSA-N

> <FORMULA>
C9H16N2O5S

> <MOLECULAR_WEIGHT>
264.299

> <EXACT_MASS>
264.077992322

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.735420861014678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.00

> <JCHEM_LOGP>
-3.3720079644846814

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.838270905966113

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7830848632610339

> <JCHEM_PKA_STRONGEST_BASIC>
9.31204722192069

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
60.96240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
gamma-Glutamyl-S-methylcysteine

$$$$