Mrv0541 02241211042D          

 19 19  0  0  0  0            999 V2000
    1.7882   -3.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -3.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -0.9102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -1.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    2.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    3.3853    0.0000 C   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  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027774

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(CNC(=O)CCC(N)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O4/c1-19-10-4-2-9(3-5-10)8-15-12(16)7-6-11(14)13(17)18/h2-5,11H,6-8,14H2,1H3,(H,15,16)(H,17,18)

> <INCHI_KEY>
MLNAECTVQFEWFD-UHFFFAOYSA-N

> <FORMULA>
C13H18N2O4

> <MOLECULAR_WEIGHT>
266.293

> <EXACT_MASS>
266.126657074

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.12530815776528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{[(4-methoxyphenyl)methyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-2.210773536815961

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.40204403691849

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0174122143537963

> <JCHEM_PKA_STRONGEST_BASIC>
9.312085233014583

> <JCHEM_POLAR_SURFACE_AREA>
101.64999999999999

> <JCHEM_REFRACTIVITY>
69.0824

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{[(4-methoxyphenyl)methyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N5-(4-Methoxybenzyl)glutamine

$$$$