methyl (2R)-2-[3-(1,3-dioxoisoindol-2-yl)-2,2-bis(methylsulfanyl)-4-oxoazetidin-1-yl]propanoate

C17H18N2O5S2 — CID 171989647

IUPACmethyl (2R)-2-[3-(1,3-dioxoisoindol-2-yl)-2,2-bis(methylsulfanyl)-4-oxoazetidin-1-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1(SC)SC
InChIInChI=1S/C17H18N2O5S2/c1-9(16(23)24-2)19-15(22)12(17(19,25-3)26-4)18-13(20)10-7-5-6-8-11(10)14(18)21/h5-9,12H,1-4H3/t9-,12?/m1/s1
InChIKeyAXIUNKFMWPFCGA-PKEIRNPWSA-N
MW394.47 g/mol
LogP1.43
Rot. Bonds5

About methyl (2R)-2-[3-(1,3-dioxoisoindol-2-yl)-2,2-bis(methylsulfanyl)-4-oxoazetidin-1-yl]propanoate

methyl (2R)-2-[3-(1,3-dioxoisoindol-2-yl)-2,2-bis(methylsulfanyl)-4-oxoazetidin-1-yl]propanoate (PubChem CID 171989647) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl (2R)-2-[3-(1,3-dioxoisoindol-2-yl)-2,2-bis(methylsulfanyl)-4-oxoazetidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-(1,3-dioxoisoindol-2-yl)-2,2-bis(methylsulfanyl)-4-oxoazetidin-1-yl]propanoate
PubChem CID171989647
Molecular FormulaC17H18N2O5S2
Molecular Weight394.47 g/mol
Exact Mass394.07
IUPAC Namemethyl (2R)-2-[3-(1,3-dioxoisoindol-2-yl)-2,2-bis(methylsulfanyl)-4-oxoazetidin-1-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1(SC)SC
InChIInChI=1S/C17H18N2O5S2/c1-9(16(23)24-2)19-15(22)12(17(19,25-3)26-4)18-13(20)10-7-5-6-8-11(10)14(18)21/h5-9,12H,1-4H3/t9-,12?/m1/s1
InChIKeyAXIUNKFMWPFCGA-PKEIRNPWSA-N
XLogP1.43
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-(1,3-dioxoisoindol-2-yl)-2,2-bis(methylsulfanyl)-4-oxoazetidin-1-yl]propanoate?
The IUPAC name of methyl (2R)-2-[3-(1,3-dioxoisoindol-2-yl)-2,2-bis(methylsulfanyl)-4-oxoazetidin-1-yl]propanoate (CID 171989647) is methyl (2R)-2-[3-(1,3-dioxoisoindol-2-yl)-2,2-bis(methylsulfanyl)-4-oxoazetidin-1-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[3-(1,3-dioxoisoindol-2-yl)-2,2-bis(methylsulfanyl)-4-oxoazetidin-1-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[3-(1,3-dioxoisoindol-2-yl)-2,2-bis(methylsulfanyl)-4-oxoazetidin-1-yl]propanoate is COC(=O)[C@@H](C)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1(SC)SC.
What is the InChIKey of methyl (2R)-2-[3-(1,3-dioxoisoindol-2-yl)-2,2-bis(methylsulfanyl)-4-oxoazetidin-1-yl]propanoate?
The InChIKey is AXIUNKFMWPFCGA-PKEIRNPWSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c1-9(16(23)24-2)19-15(22)12(17(19,25-3)26-4)18-13(20)10-7-5-6-8-11(10)14(18)21/h5-9,12H,1-4H3/t9-,12?/m1/s1.
What are the key properties of methyl (2R)-2-[3-(1,3-dioxoisoindol-2-yl)-2,2-bis(methylsulfanyl)-4-oxoazetidin-1-yl]propanoate?
methyl (2R)-2-[3-(1,3-dioxoisoindol-2-yl)-2,2-bis(methylsulfanyl)-4-oxoazetidin-1-yl]propanoate has a molecular weight of 394.47 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-(1,3-dioxoisoindol-2-yl)-2,2-bis(methylsulfanyl)-4-oxoazetidin-1-yl]propanoate is sourced from PubChem (CID 171989647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).