Mrv1652304062013542D          

 14 13  0  0  0  0            999 V2000
10049.509010049.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10050.226010050.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10050.940410049.6822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10051.654910050.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10052.369310049.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10051.654910050.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10050.940410048.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10048.795610050.0941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10048.080110049.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10047.366710050.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10048.795610050.9189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10049.509010048.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10046.650610049.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10047.366810050.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  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
  3  7  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  6  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063958

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1

> <INCHI_KEY>
HSQGMTRYSIHDAC-BQBZGAKWSA-N

> <FORMULA>
C9H18N2O3

> <MOLECULAR_WEIGHT>
202.254

> <EXACT_MASS>
202.131742448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.70054603430961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-4-methylpentanamido]propanoic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-2.125825740359544

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.0445413214474

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9638636312705313

> <JCHEM_PKA_STRONGEST_BASIC>
8.432608901964988

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
51.4683

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-4-methylpentanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063958

> <GENERIC_NAME>
Leucylalanine

$$$$