Mrv1652304062014122D          

 18 18  0  0  0  0            999 V2000
 2500.7103 2500.6131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.7103 2499.7881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4330 2499.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1474 2499.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4330 2498.5638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.7185 2498.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0041 2498.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1474 2498.1503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9958 2501.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4247 2501.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1392 2500.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4247 2501.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2821 2500.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5677 2501.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8531 2500.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8531 2499.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5676 2499.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2821 2499.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064061

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O4/c13-9(7-15)11(16)14-10(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1

> <INCHI_KEY>
PPQRSMGDOHLTBE-UWVGGRQHSA-N

> <FORMULA>
C12H16N2O4

> <MOLECULAR_WEIGHT>
252.27

> <EXACT_MASS>
252.111007003

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.03858956768135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-2.7708145996027875

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.361854450892576

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.645033285934457

> <JCHEM_PKA_STRONGEST_BASIC>
7.8493617997764495

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
63.95740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064061

> <GENERIC_NAME>
Serylphenylalanine

$$$$