Chemical : (2R)-4-tert-Butoxy-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid--N-cyclohexylcyclohexanamine (1/1) (non-preferred name)
Casrn : 200334-95-8 |
MolName : (2R)-4-tert-Butoxy-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid--N-cyclohexylcyclohexanamine (1/1) (non-preferred name) |
MolecularFormula : C13H23NO6.C12H23N |
Smiles : CC(C)(C)OC(C[C@H](C(O)=O)NC(OC(C)(C)C)=O)=O.C(CC1)CCC1NC1CCCCC1 |
InChI : InChI=1S/C13H23NO6.C12H23N/c1-12(2,3)19-9(15)7-8(10(16)17)14-11(18)20-13(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8H,7H2,1-6H3,(H,14,18)(H,16,17);11-13H,1-10H2/t8-;/m1./s1 |
InChIK : OMYRDWOMNDCKEJ-DDWIOCJRSA-N |
CanonicalSyTyLFy : bd788f4e9315a4e6 |
TotalMolweight : 470.648 |
Molweight : 289.327 |
MonoisotopicMass : 289.152539 |
CLogP : 1.2455 |
CLogS : -2.366 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 225.2 |
Relative PSA : 0.37158 |
PolarSurfaceArea : 101.93 |
Druglikeness : -94.896 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55 |
Molecula Flexibility : 0.67742 |
Molecular Complexity : 0.60487 |
Fragments : 2 |
Non HAtoms : 20 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 8 |
Sp3Atoms : 13 |
Symmetricatoms : 4 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
2 Click to Load Molecule - (2R)-4-tert-Butoxy-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid--N-cyclohexylcyclohexanamine (1/1) (non-preferred name)
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