Mrv1652304062014112D          

 15 14  0  0  0  0            999 V2000
 2501.4720 2500.4940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.4720 2501.3195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1849 2501.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8998 2501.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1849 2502.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.4720 2502.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7572 2502.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8998 2502.9703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7572 2500.0822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.0424 2500.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3253 2500.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7572 2499.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1869 2500.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9019 2500.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1869 2499.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  1 13  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  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  1  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064058

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O4/c1-3-5(2)7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6-,7-/m0/s1

> <INCHI_KEY>
BXLYSRPHVMCOPS-ACZMJKKPSA-N

> <FORMULA>
C9H18N2O4

> <MOLECULAR_WEIGHT>
218.253

> <EXACT_MASS>
218.126657068

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.41194909295308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-3.093997432237988

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.532435858489169

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.767420306931801

> <JCHEM_PKA_STRONGEST_BASIC>
7.849374451812914

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
52.935

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064058

> <GENERIC_NAME>
Serylisoleucine

$$$$