(2S)-2,3-dibenzoyloxy-4-[1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid
Formula:C28H26NO8Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(2S)-2,3-dibenzoyloxy-4-[1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid is not a drug-like molecule.
| MolName | (2S)-2,3-dibenzoyloxy-4-[1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid |
| MolecularFormula | C28H26NO8Cl |
| Smiles | OC([C@H](C(C(OC(CNCc1ccccc1)CCl)=O)OC(c1ccccc1)=O)OC(c1ccccc1)=O)=O |
| InChI | InChI=1S/C28H26ClNO8/c29-16-22(18-30-17-19-10-4-1-5-11-19)36-28(35)24(38-27(34)21-14-8-3-9-15-21)23(25(31)32)37-26(33)20-12-6-2-7-13-20/h1-15,22-24,30H,16-18H2,(H,31,32)/t22?,23-,24?/m0/s1 |
| InChIK | ZUAJUCVCIVWSBY-WLXPTCNVSA-N |
| TotalMolweight | 539.966 |
| Molweight | 539.966 |
| MonoisotopicMass | 539.134696 |
| CLogP | 1.6234 |
| CLogS | -4.851 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 405.79 |
| Relative PSA | 0.26299 |
| PolarSurfaceArea | 128.23 |
| Druglikeness | -0.73833 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.47368 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 3 |
| Rotatable Bond | 16 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (2S)-2,3-dibenzoyloxy-4-[1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid | 2 - (2S)-2,3-dibenzoyloxy-4-[1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off