Chemical : (2R)-2-Amino-3-phenylpropyl 2,2-dimethylpropanoate
Casrn : 503597-57-7 |
MolName : (2R)-2-Amino-3-phenylpropyl 2,2-dimethylpropanoate |
MolecularFormula : C14H21NO2 |
Smiles : CC(C)(C)C(OC[C@@H](Cc1ccccc1)N)=O |
InChI : InChI=1S/C14H21NO2/c1-14(2,3)13(16)17-10-12(15)9-11-7-5-4-6-8-11/h4-8,12H,9-10,15H2,1-3H3/t12-/m1/s1 |
InChIK : DXFAKFSKVWAXCI-GFCCVEGCSA-N |
CanonicalSyTyLFy : 954b32853ff077e5 |
TotalMolweight : 235.326 |
Molweight : 235.326 |
MonoisotopicMass : 235.157229 |
CLogP : 2.2503 |
CLogS : -2.576 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 196.74 |
Relative PSA : 0.19472 |
PolarSurfaceArea : 52.32 |
Druglikeness : -0.86845 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64706 |
Molecula Flexibility : 0.6512 |
Molecular Complexity : 0.50377 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |