Mrv1652304062013202D          

 13 12  0  0  0  0            999 V2000
 2502.2641 2502.8808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.2641 2502.0550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9873 2501.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7001 2502.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9873 2500.8300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2502.2723 2500.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7001 2500.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5492 2503.2924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.8342 2502.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5492 2504.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9791 2503.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.6940 2502.8808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9791 2504.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  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 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063762

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4/c1-3(8)6(11)9-5(4(2)10)7(12)13/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/t3-,4+,5-/m0/s1

> <INCHI_KEY>
BUQICHWNXBIBOG-LMVFSUKVSA-N

> <FORMULA>
C7H14N2O4

> <MOLECULAR_WEIGHT>
190.199

> <EXACT_MASS>
190.095356939

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.170090548405742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-4.009956859098604

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.761722453842253

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.573499457728306

> <JCHEM_PKA_STRONGEST_BASIC>
8.388436826063732

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
43.757200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063762

> <GENERIC_NAME>
Alanylthreonine

$$$$