Chemical : (2R,5S)-2-Amino-4-{[(9H-fluoren-9-yl)methoxy]carbonyl}-5-methylheptanoic acid (non-preferred name)
Casrn : 331763-50-9 |
MolName : (2R,5S)-2-Amino-4-{[(9H-fluoren-9-yl)methoxy]carbonyl}-5-methylheptanoic acid (non-preferred name) |
MolecularFormula : C23H27NO4 |
Smiles : CC[C@H](C)C(C[C@H](C(O)=O)N)C(OCC1c(cccc2)c2-c2c1cccc2)=O |
InChI : InChI=1S/C23H27NO4/c1-3-14(2)19(12-21(24)22(25)26)23(27)28-13-20-17-10-6-4-8-15(17)16-9-5-7-11-18(16)20/h4-11,14,19-21H,3,12-13,24H2,1-2H3,(H,25,26)/t14-,19?,21+/m0/s1 |
InChIK : XIDWBIUKGQPKQR-XTAYQOGCSA-N |
CanonicalSyTyLFy : b4c7ae6251fd0d8f |
TotalMolweight : 381.47 |
Molweight : 381.47 |
MonoisotopicMass : 381.194009 |
CLogP : 1.1718 |
CLogS : -4.993 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 295.69 |
Relative PSA : 0.21796 |
PolarSurfaceArea : 89.62 |
Druglikeness : -9.0614 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.46429 |
Molecula Flexibility : 0.46344 |
Molecular Complexity : 0.80899 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 3 |
Rotatable Bond : 9 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 12 |
Symmetricatoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
2 Click to Load Molecule - (2R,5S)-2-Amino-4-{[(9H-fluoren-9-yl)methoxy]carbonyl}-5-methylheptanoic acid (non-preferred name)
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|