Chemical : (2S)-2-Amino-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide
Casrn : 225938-47-6 |
MolName : (2S)-2-Amino-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide |
MolecularFormula : C15H22N2O2 |
Smiles : C[C@H]([C@@H](c1ccccc1)O)N(C)C([C@H](CC=C)N)=O |
InChI : InChI=1S/C15H22N2O2/c1-4-8-13(16)15(19)17(3)11(2)14(18)12-9-6-5-7-10-12/h4-7,9-11,13-14,18H,1,8,16H2,2-3H3/t11-,13+,14+/m1/s1 |
InChIK : RNCFTTJKJVMSSC-XBFCOCLRSA-N |
CanonicalSyTyLFy : 80254b77fab43a65 |
TotalMolweight : 262.352 |
Molweight : 262.352 |
MonoisotopicMass : 262.168128 |
CLogP : 0.8166 |
CLogS : -1.78 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 216.5 |
Relative PSA : 0.20767 |
PolarSurfaceArea : 66.56 |
Druglikeness : -0.43179 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63158 |
Molecula Flexibility : 0.66736 |
Molecular Complexity : 0.6715 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 3 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
2 Click to Load Molecule - (2S)-2-Amino-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide
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