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85508 39 0 | Cheminformatics

Chemical : (1alpha,2beta,5alpha)-5-Methyl-2-(1-methylethyl)cyclohexyl (R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alaninate

Casrn : 85508-39-0

MolName : (1alpha,2beta,5alpha)-5-Methyl-2-(1-methylethyl)cyclohexyl (R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alaninate

MolecularFormula : C19H35NO5

Smiles : CC(C)C(CCC(C)C1)[C@@H]1OC(CCNC(C(C(C)(C)CO)O)=O)=O

InChI : InChI=1S/C19H35NO5/c1-12(2)14-7-6-13(3)10-15(14)25-16(22)8-9-20-18(24)17(23)19(4,5)11-21/h12-15,17,21,23H,6-11H2,1-5H3,(H,20,24)/t13?,14?,15-,17?/m1/s1

InChIK : UUSXSTJTTPYVOV-UKEPKTAJSA-N

CanonicalSyTyLFy : 680deec17d9b9fd3

TotalMolweight : 357.489

Molweight : 357.489

MonoisotopicMass : 357.251524

CLogP : 2.1783

CLogS : -2.919

H Acceptors : 6

H Donors : 3

TotalSurfaceArea : 286.43

Relative PSA : 0.25745

PolarSurfaceArea : 95.86

Druglikeness : -39.918

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.56

Molecula Flexibility : 0.64523

Molecular Complexity : 0.68153

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 6

Electronegative Atoms : 6

StereoCenters : 4

Rotatable Bond : 9

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 20

Symmetricatoms : 2

Amides : 1

StereoCon : unknown chirality

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
100-29-8nonenonenoneC8H9NO3167.163-8.928
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
1000-87-9nonenonenoneC7H1296.1723-2.6557
1000-63-1nonenonehighC8H18O130.23-19.78
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100-49-2nonenonenoneC7H14O114.187-9.3679
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100-18-5nonenonenoneC12H18162.275-2.5088
10001-13-5nonenonehighC12H22N2O210.323.9217
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100007-54-3nonenonenoneC28H30O13574.533-1.9839
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
100020-34-6nonenonenoneC13H18S2238.418-0.23079
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100019-40-7nonenonenoneC14H15NO3245.277-1.947
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100-91-4nonenonehighC17H25NO3291.393.3475
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100-61-8highnonenoneC7H9N107.155-0.23765
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100-73-2highnonenoneC6H8O2112.128-6.3422
100-71-0nonenonenoneC7H9N107.155-2.2725
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100-55-0nonenonenoneC6H7NO109.128-1.9045
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
1000-50-6nonenonehighC6H15ClSi150.724-84.768
1000284-35-4nonenonehighC16H24O4280.363-11.936
100007-62-3nonenonehighC8H13NO139.197-8.1398
1000-41-5nonenonelowC10H18O154.252-9.05
100-70-9nonenonenoneC6H4N2104.112-6.0498
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
100-10-7nonehighhighC9H11NO149.192-1.8715
100-99-2nonenonelowC12H27Al198.328-22.009
100-09-4nonenonenoneC8H8O3152.149-1.597
100-48-1nonenonenoneC6H4N2104.112-6.0498
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248