Chemical : (2R,3R)-3-Amino-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
Casrn : 1217718-26-7 |
MolName : (2R,3R)-3-Amino-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid |
MolecularFormula : C11H15NO5 |
Smiles : COc(ccc([C@H]([C@H](C(O)=O)O)N)c1)c1OC |
InChI : InChI=1S/C11H15NO5/c1-16-7-4-3-6(5-8(7)17-2)9(12)10(13)11(14)15/h3-5,9-10,13H,12H2,1-2H3,(H,14,15)/t9-,10-/m1/s1 |
InChIK : FXOLAAHVRBTUCR-NXEZZACHSA-N |
CanonicalSyTyLFy : bf8b82cc3d8b1c36 |
TotalMolweight : 241.242 |
Molweight : 241.242 |
MonoisotopicMass : 241.095024 |
CLogP : -2.7593 |
CLogS : -1.029 |
H Acceptors : 6 |
H Donors : 3 |
TotalSurfaceArea : 181.75 |
Relative PSA : 0.40996 |
PolarSurfaceArea : 102.01 |
Druglikeness : 1.4391 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.55008 |
Molecular Complexity : 0.69426 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |