Chemical : (2R,3R)-2,3-Bis(benzoyloxy)-4-(dimethylamino)-4-oxobutanoic acid
Casrn : 78761-37-2 |
MolName : (2R,3R)-2,3-Bis(benzoyloxy)-4-(dimethylamino)-4-oxobutanoic acid |
MolecularFormula : C20H19NO7 |
Smiles : CN(C)C([C@@H]([C@H](C(O)=O)OC(c1ccccc1)=O)OC(c1ccccc1)=O)=O |
InChI : InChI=1S/C20H19NO7/c1-21(2)17(22)15(27-19(25)13-9-5-3-6-10-13)16(18(23)24)28-20(26)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3,(H,23,24)/t15-,16-/m1/s1 |
InChIK : LINPSOODYGSBAH-HZPDHXFCSA-N |
CanonicalSyTyLFy : 30606ac9388ab3be |
TotalMolweight : 385.371 |
Molweight : 385.371 |
MonoisotopicMass : 385.116154 |
CLogP : 1.3668 |
CLogS : -2.466 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 290.19 |
Relative PSA : 0.30604 |
PolarSurfaceArea : 110.21 |
Druglikeness : 2.3352 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.41865 |
Molecular Complexity : 0.78295 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 2 |
Rotatable Bond : 9 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 5 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
2 Click to Load Molecule - (2R,3R)-2,3-Bis(benzoyloxy)-4-(dimethylamino)-4-oxobutanoic acid
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