3D structure for 2-{[4-(2-hydroxypropan-2-yl)cyclohexyl]formamido}-3-phenylpropanoic acid

90687555
  -OEChem-10261720143D

51 52  0     1  0  0  0  0  0999 V2000
    5.1389   -0.7288    1.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    0.3971   -1.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    3.5893    0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695    3.5841   -0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    1.0537    0.2006 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220   -0.0405   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    1.1207    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -1.2781   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802    0.2011   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -0.9597   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    1.4380   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969   -0.3716    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -1.5502   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119    0.8500    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439    0.5461   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    1.4837   -0.1360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6212    0.7004    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442    2.9761    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -0.7908    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2686   -1.3878   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   -1.5715    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -2.7657   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458   -2.9493    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -3.5464    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.2721   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    2.0353    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    0.8887    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -2.0764   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -1.6807    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -0.1201    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -0.7243   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -1.8521   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342    2.2352    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    1.8381   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9685   -1.6914   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334    0.5777    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9134    1.6275    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329   -2.4986   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585    1.2790   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9355   -1.3960   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0171   -0.9470    1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277    1.1810    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    1.3253   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139    0.9117    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304    1.0471    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023   -0.7895   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -1.1202    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    4.5479    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -3.2306   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140   -3.5572    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -4.6191   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 41  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 48  1  0  0  0  0
  4 18  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 38  1  0  0  0  0
 13 40  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01831

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]OC(=O)C([H])(N([H])C(=O)C1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])C1([H])[H])C(O)(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO4/c1-19(2,24)15-10-8-14(9-11-15)17(21)20-16(18(22)23)12-13-6-4-3-5-7-13/h3-7,14-16,24H,8-12H2,1-2H3,(H,20,21)(H,22,23)

> <INCHI_KEY>
IUMHIIXPABZGRF-UHFFFAOYSA-N

> <FORMULA>
C19H27NO4

> <MOLECULAR_WEIGHT>
333.428

> <EXACT_MASS>
333.194008353

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.449396238329015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-(2-hydroxypropan-2-yl)cyclohexyl]formamido}-3-phenylpropanoic acid

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.6354097763333337

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.156210313515388

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8430807381733807

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6810828724529102

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
91.21960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-(2-hydroxypropan-2-yl)cyclohexyl]formamido}-3-phenylpropanoic 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 2-{[4-(2-hydroxypropan-2-yl)cyclohexyl]formamido}-3-phenylpropanoic acid

Structure for 2-{[4-(2-hydroxypropan-2-yl)cyclohexyl]formamido}-3-phenylpropanoic acid