Mrv0541 02241201212D          

 16 15  0  0  0  0            999 V2000
   13.0323   -8.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8812   -9.5548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474  -10.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1719  -10.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3174   -9.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474   -9.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1719   -9.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0323   -9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4625   -9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5963   -9.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5963  -10.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8812  -11.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3115   -9.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0264   -9.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3115   -8.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3115  -11.1938    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 13  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011169

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(O)C(NC(=O)CC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O6/c1-3(11)6(8(15)16)10-5(12)2-4(9)7(13)14/h3-4,6,11H,2,9H2,1H3,(H,10,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
XPMVVZFGFJOFSL-UHFFFAOYSA-N

> <FORMULA>
C8H14N2O6

> <MOLECULAR_WEIGHT>
234.2066

> <EXACT_MASS>
234.08518619

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
21.385095426121456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-amino-3-carboxypropanamido)-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-3.42

> <JCHEM_LOGP>
-4.753798117226593

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.644242336863244

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7890152674160706

> <JCHEM_PKA_STRONGEST_BASIC>
8.433189723533543

> <JCHEM_POLAR_SURFACE_AREA>
149.94999999999996

> <JCHEM_REFRACTIVITY>
49.7926

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-amino-3-carboxypropanamido)-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011169

> <GENERIC_NAME>
L-beta-aspartyl-L-threonine

$$$$