(S)-TERT-BUTYL 1-((R)-2-((S)-2-(HYDROXYAMINO)-2-OXO-1-(SULFOOXY)ETHYL)HEXANOYL)PYRROLIDINE-2-CARBOXYLATE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key KWJWRCDEEFSKHE-AGIUHOORSA-N
Smiles CCCC[C@H]([C@H](OS(=O)(=O)O)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChI
InChI=1S/C17H30N2O9S/c1-5-6-8-11(13(14(20)18-23)28-29(24,25)26)15(21)19-10-7-9-12(19)16(22)27-17(2,3)4/h11-13,23H,5-10H2,1-4H3,(H,18,20)(H,24,25,26)/t11-,12+,13+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H30N2O9S
Molecular Weight 438.49
AlogP 1.01
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 167.92
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2236933
PubChem 76311735
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