Mrv1652306031608422D          

 20 19  0  0  1  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  1  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
   -0.4125   -3.5724    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
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 N   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
    0.0000   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -3.5724    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
   -0.8250   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  7  2  1  1  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
  8 14  1  4  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 10 17  1  4  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
  6 19  1  1  0  0  0
  7 20  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM044952

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O5/c1-6(8(14)12-7(2)9(15)16)13-10(17)18-11(3,4)5/h6-7H,1-5H3,(H,12,14)(H,13,17)(H,15,16)/t6-,7-/m0/s1

> <INCHI_KEY>
BZNDDHWTEVCBAD-BQBZGAKWSA-N

> <FORMULA>
C11H20N2O5

> <MOLECULAR_WEIGHT>
260.29

> <EXACT_MASS>
260.137221752

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.45170245546108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-{[(tert-butoxy)(hydroxy)methylidene]amino}-1-hydroxypropylidene]amino}propanoic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
1.9830086619999991

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.905815143396781

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2039611989173946

> <JCHEM_PKA_STRONGEST_BASIC>
0.8313970709688269

> <JCHEM_POLAR_SURFACE_AREA>
111.71000000000001

> <JCHEM_REFRACTIVITY>
63.98000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-{[tert-butoxy(hydroxy)methylidene]amino}-1-hydroxypropylidene]amino}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-[N-[(1,1-dimethylethoxy)carbonyl]-L-alanyl]-L-alanine

> <CAS>
27317-69-7

$$$$