Mrv0541 02231217102D          

 18 17  0  0  1  0            999 V2000
    9.9513    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03757

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N3O4/c1-6(8(12)15)13-9(16)7(2)14-10(17)18-11(3,4)5/h6-7H,1-5H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,7+/m0/s1

> <INCHI_KEY>
InChIKey=OAXZAMSRJZWMEV-NKWVEPMBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.92910659387548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
259.153206175

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H21N3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl N-[(1R)-1-{[(1S)-1-carbamoylethyl]carbamoyl}ethyl]carbamate

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.43007553900000106

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MASS>
259.3021

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.79289405166109

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.545418523900072

> <JCHEM_PKA_STRONGEST_BASIC>
-4.074038067347427

> <JCHEM_POLAR_SURFACE_AREA>
110.52000000000001

> <JCHEM_REFRACTIVITY>
64.4899

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[(1R)-1-{[(1S)-1-carbamoylethyl]carbamoyl}ethyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03757

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(Tert-Butyloxycarbonyl)-Alanyl-Alanyl-Amine

$$$$