Mrv0541 02241201212D          

 20 20  0  0  0  0            999 V2000
    9.1377   -5.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2083   -6.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9156   -7.9836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4895   -7.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -7.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9211   -7.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4923   -7.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1321   -6.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7095   -6.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9076   -7.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104   -7.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6209   -8.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6265   -6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6292   -5.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3452   -5.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9159   -5.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9187   -4.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3480   -4.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6347   -4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2028   -8.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11  2  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011167

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CC(=O)NC(CC1=CC=CC=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O5/c14-9(12(17)18)7-11(16)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,16)(H,17,18)(H,19,20)

> <INCHI_KEY>
KDGAYJIGGCDHPH-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O5

> <MOLECULAR_WEIGHT>
280.2765

> <EXACT_MASS>
280.105921632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.526046935951733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[(1-carboxy-2-phenylethyl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-2.4359637351334125

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.879419623802694

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8403062048403527

> <JCHEM_PKA_STRONGEST_BASIC>
8.433241338870898

> <JCHEM_POLAR_SURFACE_AREA>
129.71999999999997

> <JCHEM_REFRACTIVITY>
68.44910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(1-carboxy-2-phenylethyl)carbamoyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011167

> <GENERIC_NAME>
L-beta-aspartyl-L-phenylalanine

$$$$