Mrv0541 02241201502D          

 21 21  0  0  0  0            999 V2000
    9.9478   -8.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3603   -9.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228   -8.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9478  -10.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7103   -9.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228  -10.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3603   -8.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1853   -8.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5978   -7.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4228   -7.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8353   -8.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8353   -6.6440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6603   -6.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0728   -7.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0728   -5.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8978   -5.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6603   -5.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6603   -8.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0728   -8.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6603   -9.5020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8978   -8.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011687

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(=O)CCC(NC(=O)CCCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O4/c16-13(18)10-9-12(15(20)21)17-14(19)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H2,16,18)(H,17,19)(H,20,21)

> <INCHI_KEY>
XKQKXKRCMAJADR-UHFFFAOYSA-N

> <FORMULA>
C15H20N2O4

> <MOLECULAR_WEIGHT>
292.3303

> <EXACT_MASS>
292.142307138

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.50610072212152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-carbamoyl-2-(4-phenylbutanamido)butanoic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.8035191193333332

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.347598251745865

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8746090309136254

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5642088469050045

> <JCHEM_POLAR_SURFACE_AREA>
109.49000000000001

> <JCHEM_REFRACTIVITY>
76.4776

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-carbamoyl-2-(4-phenylbutanamido)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011687

> <GENERIC_NAME>
Phenylbutyrylglutamine

$$$$