Chemical : (2S)-2-Amino-6-{[(benzyloxy)carbonyl]amino}hex-4-ynoic acid
Casrn : 90102-84-4 |
MolName : (2S)-2-Amino-6-{[(benzyloxy)carbonyl]amino}hex-4-ynoic acid |
MolecularFormula : C14H16N2O4 |
Smiles : N[C@@H](CC#CCNC(OCc1ccccc1)=O)C(O)=O |
InChI : InChI=1S/C14H16N2O4/c15-12(13(17)18)8-4-5-9-16-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,8-10,15H2,(H,16,19)(H,17,18)/t12-/m0/s1 |
InChIK : OAQNHESLXYWMEN-LBPRGKRZSA-N |
CanonicalSyTyLFy : d2f297d6d6bde719 |
TotalMolweight : 276.291 |
Molweight : 276.291 |
MonoisotopicMass : 276.111008 |
CLogP : -1.2907 |
CLogS : -4.267 |
H Acceptors : 6 |
H Donors : 3 |
TotalSurfaceArea : 228.67 |
Relative PSA : 0.33196 |
PolarSurfaceArea : 101.65 |
Druglikeness : -25.355 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.75 |
Molecula Flexibility : 0.52254 |
Molecular Complexity : 0.4995 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |