Chemical : (2S)-3-{[(Benzyloxy)carbonyl]amino}-2-hydroxypropanoic acid
Casrn : 42491-79-2 |
MolName : (2S)-3-{[(Benzyloxy)carbonyl]amino}-2-hydroxypropanoic acid |
MolecularFormula : C11H13NO5 |
Smiles : O[C@@H](CNC(OCc1ccccc1)=O)C(O)=O |
InChI : InChI=1S/C11H13NO5/c13-9(10(14)15)6-12-11(16)17-7-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,16)(H,14,15)/t9-/m0/s1 |
InChIK : GMWQKAHYINBSDJ-VIFPVBQESA-N |
CanonicalSyTyLFy : 81c751e90fba910 |
TotalMolweight : 239.226 |
Molweight : 239.226 |
MonoisotopicMass : 239.079374 |
CLogP : -0.1615 |
CLogS : -1.735 |
H Acceptors : 6 |
H Donors : 3 |
TotalSurfaceArea : 182.94 |
Relative PSA : 0.40308 |
PolarSurfaceArea : 95.86 |
Druglikeness : -9.2179 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.70588 |
Molecula Flexibility : 0.54951 |
Molecular Complexity : 0.50791 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |