2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-(2-methoxyethylsulfanyl)-4-oxopent-2-enoic acid

C13H19NO5S2 — CID 70417818

IUPAC2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-(2-methoxyethylsulfanyl)-4-oxopent-2-enoic acid
SMILESCCSC1CC(=O)N1C(C(=O)O)=C(SCCOC)C(C)=O
InChIInChI=1S/C13H19NO5S2/c1-4-20-10-7-9(16)14(10)11(13(17)18)12(8(2)15)21-6-5-19-3/h10H,4-7H2,1-3H3,(H,17,18)
InChIKeyUVOSPJRBEVZXPT-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.56
Rot. Bonds9

About 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-(2-methoxyethylsulfanyl)-4-oxopent-2-enoic acid

2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-(2-methoxyethylsulfanyl)-4-oxopent-2-enoic acid (PubChem CID 70417818) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-(2-methoxyethylsulfanyl)-4-oxopent-2-enoic acid.

Molecular Properties

Compound Name2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-(2-methoxyethylsulfanyl)-4-oxopent-2-enoic acid
PubChem CID70417818
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-(2-methoxyethylsulfanyl)-4-oxopent-2-enoic acid
SMILESCCSC1CC(=O)N1C(C(=O)O)=C(SCCOC)C(C)=O
InChIInChI=1S/C13H19NO5S2/c1-4-20-10-7-9(16)14(10)11(13(17)18)12(8(2)15)21-6-5-19-3/h10H,4-7H2,1-3H3,(H,17,18)
InChIKeyUVOSPJRBEVZXPT-UHFFFAOYSA-N
XLogP1.56
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-2-(2-methylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoic acid
CID 70611129
(4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate
CID 88807625
2-(2-chloro-4-oxoazetidin-1-yl)-3-hydroxypent-2-enoic acid
CID 70610179
3-(2,2-dimethylpropanoylsulfanyl)-3-(4-fluorophenoxy)-2-(2-oxo-4-prop-2-enylsulfanylazetidin-1-yl)prop-2-enoic acid
CID 56621956
2-oxo-2-[(4R)-2-oxo-4-(2-oxopropyl)azetidin-1-yl]acetic acid
CID 70489313
S-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666770
S-(2-methoxyethyl) 2-ethoxy-2-methylpropanethioate
CID 89371199
tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S)-2-formyl-5-oxopyrrolidine-1-carboxylate
CID 159383145
3-ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]propanoic acid
CID 112514282
2-[3-acetamido-2-oxo-4-(3-oxo-3-propoxypropyl)sulfanylazetidin-1-yl]-3-methylbut-2-enoic acid
CID 22770410
S-(2-methoxyethyl) 2-cyclopentyloxy-2-methylpropanethioate
CID 89371225

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-(2-methoxyethylsulfanyl)-4-oxopent-2-enoic acid?
The IUPAC name of 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-(2-methoxyethylsulfanyl)-4-oxopent-2-enoic acid (CID 70417818) is 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-(2-methoxyethylsulfanyl)-4-oxopent-2-enoic acid.
What is the SMILES notation for 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-(2-methoxyethylsulfanyl)-4-oxopent-2-enoic acid?
The canonical SMILES for 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-(2-methoxyethylsulfanyl)-4-oxopent-2-enoic acid is CCSC1CC(=O)N1C(C(=O)O)=C(SCCOC)C(C)=O.
What is the InChIKey of 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-(2-methoxyethylsulfanyl)-4-oxopent-2-enoic acid?
The InChIKey is UVOSPJRBEVZXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-4-20-10-7-9(16)14(10)11(13(17)18)12(8(2)15)21-6-5-19-3/h10H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-(2-methoxyethylsulfanyl)-4-oxopent-2-enoic acid?
2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-(2-methoxyethylsulfanyl)-4-oxopent-2-enoic acid has a molecular weight of 333.43 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-(2-methoxyethylsulfanyl)-4-oxopent-2-enoic acid is sourced from PubChem (CID 70417818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).