Mrv0541 02241212392D          

 20 19  0  0  0  0            999 V2000
   -4.2871    0.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -0.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.4986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    0.0874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4304    0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    0.0874    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -1.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -1.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.4986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1429    0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276    0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -0.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733    0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    1.3236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -0.7376    0.0000 O   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 11  1  0  0  0  0
  4 14  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 16  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  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  1  0  0  0
  5  4  1  1  0  0  0
  7 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026481

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C\S(=O)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O6S/c1-2-5-20(19)6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b5-2+/t7-,8-,20?/m0/s1

> <INCHI_KEY>
LMNDKWXDMBGGAL-DGLWNAOESA-N

> <FORMULA>
C11H18N2O6S

> <MOLECULAR_WEIGHT>
306.335

> <EXACT_MASS>
306.088557008

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.607715126413957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-carboxy-2-[(1E)-prop-1-ene-1-sulfinyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-4.508194583575427

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.563471274140793

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4524948172809977

> <JCHEM_PKA_STRONGEST_BASIC>
9.112052972296548

> <JCHEM_POLAR_SURFACE_AREA>
146.79000000000002

> <JCHEM_REFRACTIVITY>
72.05120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-carboxy-2-[(1E)-prop-1-ene-1-sulfinyl]ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide

$$$$