Mrv1652304062014052D          

 21 21  0  0  0  0            999 V2000
10001.8001 9999.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.085410000.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.3730 9999.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.659010000.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9455 9999.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.230210000.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9455 9998.9797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.659010001.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.085410001.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5187 9999.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.804210000.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0897 9999.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0896 9998.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8041 9998.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5187 9998.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.512010000.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.800110001.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.373010001.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.2264 9999.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2264 9998.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.940810000.2149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  6 10  1  0  0  0  0
  1 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064021

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O4/c15-10(8-9-4-2-1-3-5-9)13(19)17-11(14(20)21)6-7-12(16)18/h1-5,10-11H,6-8,15H2,(H2,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1

> <INCHI_KEY>
KLAONOISLHWJEE-QWRGUYRKSA-N

> <FORMULA>
C14H19N3O4

> <MOLECULAR_WEIGHT>
293.323

> <EXACT_MASS>
293.137556104

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.9978162483564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-2.8838514931582893

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.591025137708044

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.618868098448988

> <JCHEM_PKA_STRONGEST_BASIC>
8.009677151127825

> <JCHEM_POLAR_SURFACE_AREA>
135.51

> <JCHEM_REFRACTIVITY>
75.02629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-carbamoylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064021

> <GENERIC_NAME>
Phenylalanylglutamine

$$$$