Mrv1652305301819242D          

 19 19  0  0  0  0            999 V2000
10001.922210001.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.207410001.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.493310001.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.779310001.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.493310000.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.634810001.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.349810001.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.062610001.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.777510001.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10004.062610002.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.922210000.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.6348 9999.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.2074 9999.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.065510001.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.350910001.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.636310001.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.636310000.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3509 9999.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.065610000.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023896

> <DATABASE_NAME>
foodb

> <SMILES>
NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1

> <INCHI_KEY>
JFLIEFSWGNOPJJ-JTQLQIEISA-N

> <FORMULA>
C13H16N2O4

> <MOLECULAR_WEIGHT>
264.2771

> <EXACT_MASS>
264.11100701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.55439529399692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-carbamoyl-2-(2-phenylacetamido)butanoic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.08561821066666678

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.01470691027999

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8975375279453566

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5334406653959398

> <JCHEM_POLAR_SURFACE_AREA>
109.49

> <JCHEM_REFRACTIVITY>
67.27560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylacetylglutamine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023896

> <GENERIC_NAME>
alpha-N-Phenylacetyl-L-glutamine

$$$$