Mrv0541 02231219302D          

 21 22  0  0  1  0            999 V2000
   44.7404  -28.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.7404  -27.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.0259  -29.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.3115  -27.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.3115  -28.4533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   42.5969  -28.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5969  -29.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0259  -26.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0259  -27.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0259  -28.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7404  -25.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3115  -30.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8825  -30.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3115  -30.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8825  -30.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4548  -26.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7404  -25.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5969  -31.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1694  -25.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4548  -24.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1694  -25.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  5  4  1  6  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002372

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO3/c19-16(12-14-9-5-2-6-10-14)18-15(17(20)21)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,19)(H,20,21)/t15-/m0/s1

> <INCHI_KEY>
LIIPHJDKZNTNII-HNNXBMFYSA-N

> <FORMULA>
C17H17NO3

> <MOLECULAR_WEIGHT>
283.3218

> <EXACT_MASS>
283.120843415

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.96839497319879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-phenyl-2-(2-phenylacetamido)propanoic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.7308014756666665

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.006142699763444

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0786202487690595

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5988768477799487

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
79.28200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-phenylacetyl-L-phenylalanine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002372

> <GENERIC_NAME>
N-Phenylacetylphenylalanine

> <SYNONYMS>
3-phenyl-N-(phenylacetyl)-Alanine; L-3-phenyl-N-(phenylacetyl)-Alanine; N-(phenylacetyl)-L-Phenylalanine; N-Phenylacetyl-L-phenylalanine; N-phenylacetylphenylalanine

$$$$