Chemical : (2S)-2-Hydroxybutanedioic acid--benzyl (3S)-3-amino-2-oxopyrrolidine-1-carboxylate (1/2)
Casrn : 647013-75-0 |
MolName : (2S)-2-Hydroxybutanedioic acid--benzyl (3S)-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-/m000/s1 |
InChIK : IZNGGZNFOCFCIT-QITMJYCNSA-N |
CanonicalSyTyLFy : d9c00ad6e0dd38af |
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 |
|---|---|---|---|---|---|---|
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
2 Click to Load Molecule - (2S)-2-Hydroxybutanedioic acid--benzyl (3S)-3-amino-2-oxopyrrolidine-1-carboxylate (1/2)
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|