Mrv0541 09121202042D          

 21 21  0  0  0  0            999 V2000
   -0.5500   -1.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   -1.1824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    0.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    1.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850    0.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -0.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -0.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    1.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    1.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  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  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033695

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(CCC(=O)NC(CN1OC(=O)C=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N3O7/c12-6(10(17)18)1-2-8(15)13-7(11(19)20)5-14-4-3-9(16)21-14/h3-4,6-7H,1-2,5,12H2,(H,13,15)(H,17,18)(H,19,20)

> <INCHI_KEY>
XXZPYJHULCBZPT-UHFFFAOYSA-N

> <FORMULA>
C11H15N3O7

> <MOLECULAR_WEIGHT>
301.2527

> <EXACT_MASS>
301.090999849

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.68693095842793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{[1-carboxy-2-(5-oxo-2,5-dihydro-1,2-oxazol-2-yl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-3.19

> <JCHEM_LOGP>
-4.513332010609199

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5606038918148943

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7022257819421158

> <JCHEM_PKA_STRONGEST_BASIC>
9.31195575654764

> <JCHEM_POLAR_SURFACE_AREA>
159.26

> <JCHEM_REFRACTIVITY>
65.84110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{[1-carboxy-2-(5-oxo-1,2-oxazol-2-yl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine

> <CAS>
142115-24-0

$$$$