Mrv0541 02241201532D          

 12 11  0  0  1  0            999 V2000
   14.2606   -9.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4357   -9.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0232  -10.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0232   -8.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1983   -8.6956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7858   -9.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1983  -10.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609   -9.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7858   -7.9811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1983   -7.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7858   -6.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0232   -7.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011756

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
WXNXCEHXYPACJF-ZETCQYMHSA-N

> <FORMULA>
C8H15NO3

> <MOLECULAR_WEIGHT>
173.2096

> <EXACT_MASS>
173.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.08855602833691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-acetamido-4-methylpentanoic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.4942454446666666

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.926251046208662

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.201763442181692

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1652895359108353

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
43.614700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-leu

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011756

> <GENERIC_NAME>
N-Acetylleucine

$$$$