Chemical : (2R,3R)-3-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)-2-hydroxy-3-(3-methylphenyl)propanoic acid
Casrn : 1217663-73-4 |
MolName : (2R,3R)-3-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)-2-hydroxy-3-(3-methylphenyl)propanoic acid |
MolecularFormula : C25H23NO5 |
Smiles : Cc1cccc([C@H]([C@H](C(O)=O)O)NC(OCC2c(cccc3)c3-c3c2cccc3)=O)c1 |
InChI : InChI=1S/C25H23NO5/c1-15-7-6-8-16(13-15)22(23(27)24(28)29)26-25(30)31-14-21-19-11-4-2-9-17(19)18-10-3-5-12-20(18)21/h2-13,21-23,27H,14H2,1H3,(H,26,30)(H,28,29)/t22-,23-/m1/s1 |
InChIK : YAHIXHKNZKCSQJ-DHIUTWEWSA-N |
CanonicalSyTyLFy : e15d0cb950468915 |
TotalMolweight : 417.46 |
Molweight : 417.46 |
MonoisotopicMass : 417.157624 |
CLogP : 2.8199 |
CLogS : -5.434 |
H Acceptors : 6 |
H Donors : 3 |
TotalSurfaceArea : 312.46 |
Relative PSA : 0.236 |
PolarSurfaceArea : 95.86 |
Druglikeness : -12.984 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45161 |
Molecula Flexibility : 0.30055 |
Molecular Complexity : 0.83968 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 8 |
Symmetricatoms : 6 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
2 Click to Load Molecule - (2R,3R)-3-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)-2-hydroxy-3-(3-methylphenyl)propanoic acid
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