methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

C17H16N2O6S — CID 134927906

IUPACmethyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)[C@H](C(=O)OC)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1SO
InChIInChI=1S/C17H16N2O6S/c1-8(2)11(17(23)25-3)19-15(22)12(16(19)26-24)18-13(20)9-6-4-5-7-10(9)14(18)21/h4-7,11-12,16,24H,1H2,2-3H3/t11-,12-,16-/m1/s1
InChIKeyAXGCBBIKUGSQGJ-XHBSWPGZSA-N
MW376.39 g/mol
LogP1.14
Rot. Bonds5

About methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 134927906) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
PubChem CID134927906
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Namemethyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)[C@H](C(=O)OC)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1SO
InChIInChI=1S/C17H16N2O6S/c1-8(2)11(17(23)25-3)19-15(22)12(16(19)26-24)18-13(20)9-6-4-5-7-10(9)14(18)21/h4-7,11-12,16,24H,1H2,2-3H3/t11-,12-,16-/m1/s1
InChIKeyAXGCBBIKUGSQGJ-XHBSWPGZSA-N
XLogP1.14
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate with MolForge

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Related Compounds

benzhydryl (2R)-2-[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 15406088
trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate
CID 21314527
3-(1,3-dioxoisoindol-2-yl)-1-(3-methylbut-3-en-2-yl)-4-oxoazetidine-2-sulfinyl chloride
CID 88848007
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylidenepentanoate
CID 10912681
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate
CID 88787331
methyl (2R)-2-[3-(1,3-dioxoisoindol-2-yl)-2,2-bis(methylsulfanyl)-4-oxoazetidin-1-yl]propanoate
CID 171989647
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042
[3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury
CID 70520874
methyl 2-(3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-oxobutanoate
CID 59942853
methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate
CID 100964209

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The IUPAC name of methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (CID 134927906) is methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.
What is the SMILES notation for methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The canonical SMILES for methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is C=C(C)[C@H](C(=O)OC)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1SO.
What is the InChIKey of methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The InChIKey is AXGCBBIKUGSQGJ-XHBSWPGZSA-N. The full InChI is InChI=1S/C17H16N2O6S/c1-8(2)11(17(23)25-3)19-15(22)12(16(19)26-24)18-13(20)9-6-4-5-7-10(9)14(18)21/h4-7,11-12,16,24H,1H2,2-3H3/t11-,12-,16-/m1/s1.
What are the key properties of methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 376.39 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 134927906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).