Chemical : (1S,2R)-2-[Benzyl(2,4,6-trimethylbenzene-1-sulfonyl)amino]-1-phenylpropyl propanoate
Casrn : 187324-67-0 |
MolName : (1S,2R)-2-[Benzyl(2,4,6-trimethylbenzene-1-sulfonyl)amino]-1-phenylpropyl propanoate |
MolecularFormula : C28H33NO4S |
Smiles : CCC(O[C@H]([C@@H](C)N(Cc1ccccc1)S(c1c(C)cc(C)cc1C)(=O)=O)c1ccccc1)=O |
InChI : InChI=1S/C28H33NO4S/c1-6-26(30)33-27(25-15-11-8-12-16-25)23(5)29(19-24-13-9-7-10-14-24)34(31,32)28-21(3)17-20(2)18-22(28)4/h7-18,23,27H,6,19H2,1-5H3/t23-,27-/m1/s1 |
InChIK : WNCDSLPLRUHTTL-YIXXDRMTSA-N |
CanonicalSyTyLFy : b08974f50add0ae7 |
TotalMolweight : 479.639 |
Molweight : 479.639 |
MonoisotopicMass : 479.213029 |
CLogP : 5.4044 |
CLogS : -5.055 |
H Acceptors : 5 |
TotalSurfaceArea : 373.23 |
Relative PSA : 0.14782 |
PolarSurfaceArea : 72.06 |
Druglikeness : -4.7422 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.38235 |
Molecula Flexibility : 0.53479 |
Molecular Complexity : 0.86391 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 9 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 11 |
Symmetricatoms : 8 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
2 Click to Load Molecule - (1S,2R)-2-[Benzyl(2,4,6-trimethylbenzene-1-sulfonyl)amino]-1-phenylpropyl propanoate
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