Mrv0541 02241211042D          

 15 14  0  0  0  0            999 V2000
   -2.5011    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -1.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030036

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)

> <INCHI_KEY>
WQXXXVRAFAKQJM-UHFFFAOYSA-N

> <FORMULA>
C8H14N2O5

> <MOLECULAR_WEIGHT>
218.2072

> <EXACT_MASS>
218.090271568

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.663699319398972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(1-carboxyethyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-3.8159359785854075

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8254584722241205

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9297828801091979

> <JCHEM_PKA_STRONGEST_BASIC>
9.312086881889952

> <JCHEM_POLAR_SURFACE_AREA>
129.71999999999997

> <JCHEM_REFRACTIVITY>
48.585100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-glutamylalanine

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-gamma-L-Glutamyl-D-alanine

$$$$