Mrv0541 02241210262D          

 22 21  0  0  0  0            999 V2000
   -1.8467   -2.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422   -2.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    2.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422   -0.7795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -0.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511    0.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467    0.4511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    2.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -0.8616    0.0000 S   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  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033055

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(CCC(=O)NC(CS)C(=O)NC(CO)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O7S/c12-5(10(18)19)1-2-8(16)13-7(4-22)9(17)14-6(3-15)11(20)21/h5-7,15,22H,1-4,12H2,(H,13,16)(H,14,17)(H,18,19)(H,20,21)

> <INCHI_KEY>
QWHVIVGONDEFNH-UHFFFAOYSA-N

> <FORMULA>
C11H19N3O7S

> <MOLECULAR_WEIGHT>
337.349

> <EXACT_MASS>
337.094370667

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
31.476715572075054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.99

> <JCHEM_LOGP>
-5.381531201861926

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.620959535071118

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.934159090868722

> <JCHEM_PKA_STRONGEST_BASIC>
9.223391930168454

> <JCHEM_POLAR_SURFACE_AREA>
179.04999999999998

> <JCHEM_REFRACTIVITY>
75.1525

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
gamma-Glutamylcysteinylserine

> <CAS>
144331-30-6

$$$$