Mrv1652304062014242D          

 16 15  0  0  0  0            999 V2000
10047.066710047.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10047.783810047.6503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10048.498110047.2385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10049.212410047.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.926910047.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10049.212410048.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10046.353410047.6503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10045.638010047.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10044.924610047.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10045.638010046.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10046.353410048.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10047.066710046.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10048.498110046.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.214210046.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.930410046.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10049.214210045.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064133

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O5/c1-4(2)7(10)8(14)11-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7-/m0/s1

> <INCHI_KEY>
OBTCMSPFOITUIJ-FSPLSTOPSA-N

> <FORMULA>
C9H16N2O5

> <MOLECULAR_WEIGHT>
232.236

> <EXACT_MASS>
232.105921623

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.22723264559064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-methylbutanamido]butanedioic acid

> <ALOGPS_LOGP>
-3.02

> <JCHEM_LOGP>
-3.237273690588061

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.3607668765754575

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4720943036239142

> <JCHEM_PKA_STRONGEST_BASIC>
8.514729778845123

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
52.825700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-methylbutanamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064133

> <GENERIC_NAME>
Valylaspartic acid

$$$$