3D structure for N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-alanyl-L-alaninamide (DB03757)

5497045
  -OEChem-12241908563D

39 38  0     1  0  0  0  0  0999 V2000
    3.2123   -0.3763    0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -0.2582    1.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    0.4512   -1.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6309   -0.4941   -1.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -1.2841    0.2839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -0.1454   -0.1654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6203    1.0134    0.2096 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1979    0.5657   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -1.4964   -0.1818 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6452    1.9761    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003    0.3030   -1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4481    0.3528    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270    0.7112    0.3600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1064   -0.5632    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -2.9464   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -0.3285   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8914    2.1772    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    0.3420   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -1.2349   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    2.0737    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547    2.7141    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    2.2902   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    0.6587   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255    0.8113   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316   -0.7690   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2529    1.0411    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2226    0.4942    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183   -0.6735    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    0.5192    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -1.8324    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -0.4428   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -3.2413    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -3.1045   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -3.6179   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365    2.8403    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178    2.4264    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433    2.4120   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561    0.8515   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361    1.6727    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03757

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OAXZAMSRJZWMEV-BQBZGAKWSA-N/SDF?record_type=3d

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

> <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>
OAXZAMSRJZWMEV-BQBZGAKWSA-N

> <FORMULA>
C11H21N3O4

> <MOLECULAR_WEIGHT>
259.3021

> <EXACT_MASS>
259.153206175

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.0298453844007754e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
26.830083686925214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.43007553900000106

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.792894051661088

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.545418523900072

> <JCHEM_PKA_STRONGEST_BASIC>
-4.074038067347427

> <JCHEM_POLAR_SURFACE_AREA>
110.52

> <JCHEM_REFRACTIVITY>
64.4899

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-alanyl-L-alaninamide (DB03757)

Structure for N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-alanyl-L-alaninamide (DB03757)