Mrv1652305062021442D          

 16 15  0  0  1  0            999 V2000
    4.5080   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.4438    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  3   2  -1   4  -1   7   1
M  END
> <DATABASE_ID>
BMDB0109728

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC(NC(=O)CCC([NH3+])C([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O5/c1-2-6(9(15)16)11-7(12)4-3-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1

> <INCHI_KEY>
FUZOZPRKGAXGOB-UHFFFAOYSA-M

> <FORMULA>
C9H15N2O5

> <MOLECULAR_WEIGHT>
231.229

> <EXACT_MASS>
231.098645171

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.192413800035105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-azaniumyl-4-[(1-carboxypropyl)carbamoyl]butanoate

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-3.2900401176616234

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9030145824641873

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.017225849539196

> <JCHEM_PKA_STRONGEST_BASIC>
9.312077246711887

> <JCHEM_POLAR_SURFACE_AREA>
137.0

> <JCHEM_REFRACTIVITY>
86.07609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ammonio-4-[(1-carboxypropyl)carbamoyl]butanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109728

> <GENERIC_NAME>
gamma-Glutamyl-2-aminobutyrate

$$$$