Chemical : (2S)-4-Azido-2-[(tert-butoxycarbonyl)amino]butanoic acid--N-cyclohexylcyclohexanamine (1/1)
Casrn : 1217459-14-7 |
MolName : (2S)-4-Azido-2-[(tert-butoxycarbonyl)amino]butanoic acid--N-cyclohexylcyclohexanamine (1/1) |
MolecularFormula : C9H16N4O4.C12H23N |
Smiles : CC(C)(C)OC(N[C@@H](CCN=[N+]=[N-])C(O)=O)=O.C(CC1)CCC1NC1CCCCC1 |
InChI : InChI=1S/C12H23N.C9H16N4O4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-9(2,3)17-8(16)12-6(7(14)15)4-5-11-13-10/h11-13H,1-10H2;6H,4-5H2,1-3H3,(H,12,16)(H,14,15)/t;6-/m.0/s1 |
InChIK : UCLAYMPJMDBLOX-ZCMDIHMWSA-N |
CanonicalSyTyLFy : 1028b14269cb3ffe |
TotalMolweight : 425.572 |
Molweight : 244.25 |
MonoisotopicMass : 244.117156 |
CLogP : 0.2525 |
CLogS : -1.8 |
H Acceptors : 8 |
H Donors : 2 |
TotalSurfaceArea : 194.66 |
Relative PSA : 0.5036 |
PolarSurfaceArea : 101.59 |
Druglikeness : -90.26 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64706 |
Molecula Flexibility : 0.62125 |
Molecular Complexity : 0.54381 |
Fragments : 2 |
Non HAtoms : 17 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
2 Click to Load Molecule - (2S)-4-Azido-2-[(tert-butoxycarbonyl)amino]butanoic acid--N-cyclohexylcyclohexanamine (1/1)
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|