Mrv1652306031609152D          

 15 14  0  0  0  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  4  0  0  0
 11  9  2  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045419

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(N=C(O)OC(C)(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)

> <INCHI_KEY>
SZXBQTSZISFIAO-UHFFFAOYSA-N

> <FORMULA>
C10H19NO4

> <MOLECULAR_WEIGHT>
217.265

> <EXACT_MASS>
217.131408096

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.765545651897828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(tert-butoxy)(hydroxy)methylidene]amino}-3-methylbutanoic acid

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
2.5874187536666655

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.634846773920853

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8883192745768227

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5795606312770952

> <JCHEM_POLAR_SURFACE_AREA>
79.12

> <JCHEM_REFRACTIVITY>
55.1565

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[tert-butoxy(hydroxy)methylidene]amino}-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-[(tert-butoxy)carbonyl]-L-valine

> <CAS>
13734-41-3

$$$$