Chemical : (2S)-3-[Bis(carboxymethyl)amino]-2-hydroxypropanoic acid
Casrn : 206053-39-6 |
MolName : (2S)-3-[Bis(carboxymethyl)amino]-2-hydroxypropanoic acid |
MolecularFormula : C7H11NO7 |
Smiles : O[C@@H](CN(CC(O)=O)CC(O)=O)C(O)=O |
InChI : InChI=1S/C7H11NO7/c9-4(7(14)15)1-8(2-5(10)11)3-6(12)13/h4,9H,1-3H2,(H,10,11)(H,12,13)(H,14,15)/t4-/m0/s1 |
InChIK : ODAKQJVOEZMLOD-BYPYZUCNSA-N |
CanonicalSyTyLFy : 1e2682967c2cf5e7 |
TotalMolweight : 221.164 |
Molweight : 221.164 |
MonoisotopicMass : 221.053554 |
CLogP : -4.4268 |
CLogS : 0.997 |
H Acceptors : 8 |
H Donors : 4 |
TotalSurfaceArea : 156.23 |
Relative PSA : 0.60853 |
PolarSurfaceArea : 135.37 |
Druglikeness : -6.3218 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.76405 |
Molecular Complexity : 0.4995 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 3 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |