Chemical : (2R)-4-Acetamido-2-methylbutyl acetate
Casrn : 404849-98-5 |
MolName : (2R)-4-Acetamido-2-methylbutyl acetate |
MolecularFormula : C9H17NO3 |
Smiles : C[C@H](CCNC(C)=O)COC(C)=O |
InChI : InChI=1S/C9H17NO3/c1-7(6-13-9(3)12)4-5-10-8(2)11/h7H,4-6H2,1-3H3,(H,10,11)/t7-/m1/s1 |
InChIK : MBSKIBXQRSIZGG-SSDOTTSWSA-N |
CanonicalSyTyLFy : 41b7312a13e2762d |
TotalMolweight : 187.238 |
Molweight : 187.238 |
MonoisotopicMass : 187.120844 |
CLogP : 0.7459 |
CLogS : -1.354 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 161.02 |
Relative PSA : 0.29524 |
PolarSurfaceArea : 55.4 |
Druglikeness : 3.2192 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.76923 |
Molecula Flexibility : 0.70487 |
Molecular Complexity : 0.45134 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Sp3Atoms : 8 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |