Chemical : (2R)-3-Amino-2-(tert-butoxycarbonyl)-6-phenylhex-5-enoic acid
Casrn : 332064-73-0 |
MolName : (2R)-3-Amino-2-(tert-butoxycarbonyl)-6-phenylhex-5-enoic acid |
MolecularFormula : C17H23NO4 |
Smiles : CC(C)(C)OC([C@H](C(CC=Cc1ccccc1)N)C(O)=O)=O |
InChI : InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)14(15(19)20)13(18)11-7-10-12-8-5-4-6-9-12/h4-10,13-14H,11,18H2,1-3H3,(H,19,20)/t13?,14-/m1/s1 |
InChIK : MEKJKRMJXNITAH-ARLHGKGLSA-N |
CanonicalSyTyLFy : b19bed756378a6ad |
TotalMolweight : 305.373 |
Molweight : 305.373 |
MonoisotopicMass : 305.162709 |
CLogP : 0.2068 |
CLogS : -3.036 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 246.08 |
Relative PSA : 0.26191 |
PolarSurfaceArea : 89.62 |
Druglikeness : -28.497 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.59091 |
Molecula Flexibility : 0.69626 |
Molecular Complexity : 0.65353 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 8 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 10 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |