Chemical : (2S)-2-Hydroxybutanedioic acid--benzyl (3R)-3-amino-2-oxopyrrolidine-1-carboxylate (1/2)
Casrn : 647013-74-9 |
MolName : (2S)-2-Hydroxybutanedioic acid--benzyl (3R)-3-amino-2-oxopyrrolidine-1-carboxylate (1/2) |
MolecularFormula : C12H14N2O3.C12H14N2O3.C4H6O5 |
Smiles : N[C@H](CCN1C(OCc2ccccc2)=O)C1=O.N[C@H](CCN1C(OCc2ccccc2)=O)C1=O.O[C@@H](CC(O)=O)C(O)=O |
InChI : InChI=1S/2C12H14N2O3.C4H6O5/c2*13-10-6-7-14(11(10)15)12(16)17-8-9-4-2-1-3-5-9;5-2(4(8)9)1-3(6)7/h2*1-5,10H,6-8,13H2;2,5H,1H2,(H,6,7)(H,8,9)/t2*10-;2-/m110/s1 |
InChIK : IZNGGZNFOCFCIT-RJXWHGTHSA-N |
CanonicalSyTyLFy : 95fb02eaef559477 |
TotalMolweight : 602.595 |
Molweight : 234.254 |
MonoisotopicMass : 234.100443 |
CLogP : 0.5173 |
CLogS : -2.072 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 177.86 |
Relative PSA : 0.30867 |
PolarSurfaceArea : 72.63 |
Druglikeness : -4.6122 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64706 |
Molecula Flexibility : 0.46696 |
Molecular Complexity : 0.65645 |
Fragments : 3 |
Non HAtoms : 17 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
2 Click to Load Molecule - (2S)-2-Hydroxybutanedioic acid--benzyl (3R)-3-amino-2-oxopyrrolidine-1-carboxylate (1/2)
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