Chemical : (2S)-2-[(1,2-Dicarboxyethyl)(hydroxy)amino]butanedioic acid (non-preferred name)
Casrn : 194604-51-8 |
MolName : (2S)-2-[(1,2-Dicarboxyethyl)(hydroxy)amino]butanedioic acid (non-preferred name) |
MolecularFormula : C8H11NO9 |
Smiles : OC(C[C@@H](C(O)=O)N(C(CC(O)=O)C(O)=O)O)=O |
InChI : InChI=1S/C8H11NO9/c10-5(11)1-3(7(14)15)9(18)4(8(16)17)2-6(12)13/h3-4,18H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t3-,4?/m0/s1 |
InChIK : JPGSFSFMINKKJZ-WUCPZUCCSA-N |
CanonicalSyTyLFy : 31434c37ec58d111 |
TotalMolweight : 265.173 |
Molweight : 265.173 |
MonoisotopicMass : 265.043384 |
CLogP : -3.4984 |
CLogS : 0.257 |
H Acceptors : 10 |
H Donors : 5 |
TotalSurfaceArea : 179.07 |
Relative PSA : 0.67689 |
PolarSurfaceArea : 172.67 |
Druglikeness : -0.7338 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.62652 |
Molecular Complexity : 0.71096 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 2 |
Rotatable Bond : 8 |
Sp3Atoms : 10 |
AcidicOxygens : 4 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
2 Click to Load Molecule - (2S)-2-[(1,2-Dicarboxyethyl)(hydroxy)amino]butanedioic acid (non-preferred name)
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