Chemical : (1S,3R,4S)-4-{[(Benzyloxy)carbonyl]amino}-3-[(tert-butoxycarbonyl)amino]cyclohexane-1-carboxylic acid
Casrn : 365998-34-1 |
MolName : (1S,3R,4S)-4-{[(Benzyloxy)carbonyl]amino}-3-[(tert-butoxycarbonyl)amino]cyclohexane-1-carboxylic acid |
MolecularFormula : C20H28N2O6 |
Smiles : CC(C)(C)OC(N[C@H](C[C@H](CC1)C(O)=O)[C@H]1NC(OCc1ccccc1)=O)=O |
InChI : InChI=1S/C20H28N2O6/c1-20(2,3)28-19(26)22-16-11-14(17(23)24)9-10-15(16)21-18(25)27-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t14-,15+,16-/m1/s1 |
InChIK : BJLAYQVPOJAUGS-OWCLPIDISA-N |
CanonicalSyTyLFy : 3110f7ff5085e966 |
TotalMolweight : 392.45 |
Molweight : 392.45 |
MonoisotopicMass : 392.194738 |
CLogP : 2.3323 |
CLogS : -4.275 |
H Acceptors : 8 |
H Donors : 3 |
TotalSurfaceArea : 302.01 |
Relative PSA : 0.31502 |
PolarSurfaceArea : 113.96 |
Druglikeness : -56.272 |
Mutagenic : none |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53571 |
Molecula Flexibility : 0.45355 |
Molecular Complexity : 0.76455 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 3 |
Rotatable Bond : 8 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 14 |
Symmetricatoms : 4 |
Amides : 2 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
2 Click to Load Molecule - (1S,3R,4S)-4-{[(Benzyloxy)carbonyl]amino}-3-[(tert-butoxycarbonyl)amino]cyclohexane-1-carboxylic acid
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