Mrv1652304062013192D          

 14 13  0  0  0  0            999 V2000
 2501.3824 2500.4045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.3824 2501.2298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0952 2501.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8102 2501.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0952 2502.4691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.3824 2502.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8102 2502.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6676 2499.9926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.9528 2500.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2357 2499.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6676 2499.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0972 2499.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8123 2500.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0972 2499.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  8  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  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  1  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063755

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1

> <INCHI_KEY>
ZSOICJZJSRWNHX-ACZMJKKPSA-N

> <FORMULA>
C9H18N2O3

> <MOLECULAR_WEIGHT>
202.254

> <EXACT_MASS>
202.131742448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.343179205798528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(2S)-2-aminopropanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-2.0477413522317303

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.815033853066694

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9560746732643643

> <JCHEM_PKA_STRONGEST_BASIC>
8.388631408683592

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
51.3913

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(2S)-2-aminopropanamido]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063755

> <GENERIC_NAME>
Alanylisoleucine

$$$$