Chemical : (2S)-1-((2S)-3-(((2R)-3-(Acetylsulfanyl)-2-methylpropanoyl)sulfanyl)-2-methylpropanoyl)pyrrolidine-2-carboxylic acid
Casrn : 205521-07-9 |
MolName : (2S)-1-((2S)-3-(((2R)-3-(Acetylsulfanyl)-2-methylpropanoyl)sulfanyl)-2-methylpropanoyl)pyrrolidine-2-carboxylic acid |
MolecularFormula : C15H23NO5S2 |
Smiles : C[C@H](CSC([C@H](C)CSC(C)=O)=O)C(N(CCC1)[C@@H]1C(O)=O)=O |
InChI : InChI=1S/C15H23NO5S2/c1-9(7-23-15(21)10(2)8-22-11(3)17)13(18)16-6-4-5-12(16)14(19)20/h9-10,12H,4-8H2,1-3H3,(H,19,20)/t9-,10-,12+/m1/s1 |
InChIK : WVMLNLMJPJCSEK-FOGDFJRCSA-N |
CanonicalSyTyLFy : 741b5ae64490d924 |
TotalMolweight : 361.482 |
Molweight : 361.482 |
MonoisotopicMass : 361.101764 |
CLogP : 0.1509 |
CLogS : -1.002 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 265.71 |
Relative PSA : 0.39061 |
PolarSurfaceArea : 142.35 |
Druglikeness : 2.3756 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6087 |
Molecula Flexibility : 0.60839 |
Molecular Complexity : 0.71096 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 3 |
Rotatable Bond : 9 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 14 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
2 Click to Load Molecule - (2S)-1-((2S)-3-(((2R)-3-(Acetylsulfanyl)-2-methylpropanoyl)sulfanyl)-2-methylpropanoyl)pyrrolidine-2-carboxylic acid
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