Mrv1652304062013462D          

 16 16  0  0  0  0            999 V2000
    1.9165   -3.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -3.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -1.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -0.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -0.7507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557    1.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -0.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -2.0652    0.0000 O   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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063913

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)C(NC(=O)C1CC(O)CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O4/c1-5(2)8(10(15)16)12-9(14)7-3-6(13)4-11-7/h5-8,11,13H,3-4H2,1-2H3,(H,12,14)(H,15,16)

> <INCHI_KEY>
OBSIPTVJSOCDLZ-UHFFFAOYSA-N

> <FORMULA>
C10H18N2O4

> <MOLECULAR_WEIGHT>
230.2609

> <EXACT_MASS>
230.126657074

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.473393542644786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-hydroxypyrrolidin-2-yl)formamido]-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.77

> <JCHEM_LOGP>
-3.3669210571929624

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.512238160937269

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6856660400257706

> <JCHEM_PKA_STRONGEST_BASIC>
9.115930315709328

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
55.67520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-hydroxypyrrolidin-2-yl)formamido]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063913

> <GENERIC_NAME>
Hydroxyprolyl-Valine

$$$$