Mrv1652304062014132D          

 14 13  0  0  0  0            999 V2000
 2499.9969 2500.6131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.9969 2499.7881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7196 2499.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4319 2499.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7196 2498.5638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.0051 2498.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2907 2498.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4319 2498.1503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2824 2501.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5680 2500.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2824 2501.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7113 2501.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4258 2500.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7113 2501.8496    0.0000 O   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 12  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064066

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O4/c1-4(2)6(8(13)14)10-7(12)5(9)3-11/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1

> <INCHI_KEY>
ILVGMCVCQBJPSH-WDSKDSINSA-N

> <FORMULA>
C8H16N2O4

> <MOLECULAR_WEIGHT>
204.226

> <EXACT_MASS>
204.111007003

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.43157740478981

> <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-methylbutanoic acid

> <ALOGPS_LOGP>
-2.76

> <JCHEM_LOGP>
-3.5392571750559547

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.470993449700089

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6930695020179085

> <JCHEM_PKA_STRONGEST_BASIC>
7.849365140156956

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
48.334

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064066

> <GENERIC_NAME>
Serylvaline

$$$$