3-methoxy-2-(2-methylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoic acid

C10H15NO4S — CID 70611129

IUPAC3-methoxy-2-(2-methylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoic acid
SMILESCCC(OC)=C(C(=O)O)N1C(=O)CC1SC
InChIInChI=1S/C10H15NO4S/c1-4-6(15-2)9(10(13)14)11-7(12)5-8(11)16-3/h8H,4-5H2,1-3H3,(H,13,14)
InChIKeyOVTWZDBOZNAYIM-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.26
Rot. Bonds5

About 3-methoxy-2-(2-methylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoic acid

3-methoxy-2-(2-methylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoic acid (PubChem CID 70611129) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-methoxy-2-(2-methylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-(2-methylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoic acid
PubChem CID70611129
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name3-methoxy-2-(2-methylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoic acid
SMILESCCC(OC)=C(C(=O)O)N1C(=O)CC1SC
InChIInChI=1S/C10H15NO4S/c1-4-6(15-2)9(10(13)14)11-7(12)5-8(11)16-3/h8H,4-5H2,1-3H3,(H,13,14)
InChIKeyOVTWZDBOZNAYIM-UHFFFAOYSA-N
XLogP1.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-(2-methoxyethylsulfanyl)-4-oxopent-2-enoic acid
CID 70417818
2-(2-chloro-4-oxoazetidin-1-yl)-3-hydroxypent-2-enoic acid
CID 70610179
(4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
CID 70611156
methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate
CID 54548317
(Z)-2-(2,5-dioxopyrrolidin-1-yl)-3-ethylbut-2-enedioic acid
CID 175921450
3-(2,2-dimethylpropanoylsulfanyl)-3-(4-fluorophenoxy)-2-(2-oxo-4-prop-2-enylsulfanylazetidin-1-yl)prop-2-enoic acid
CID 56621956
2-(3,5-dioxomorpholin-4-yl)-2-methylpropanoic acid
CID 61327767
1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690223
tert-butyl (3S)-3-butan-2-yl-5-oxomorpholine-4-carboxylate
CID 15235156
2-[(1-cyclopentyl-2,5-dioxopyrrolidin-3-yl)amino]-2-methylbutanoic acid
CID 79788639
2-oxo-2-[(4R)-2-oxo-4-(2-oxopropyl)azetidin-1-yl]acetic acid
CID 70489313
(4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate
CID 88807625

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(2-methylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoic acid?
The IUPAC name of 3-methoxy-2-(2-methylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoic acid (CID 70611129) is 3-methoxy-2-(2-methylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoic acid.
What is the SMILES notation for 3-methoxy-2-(2-methylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoic acid?
The canonical SMILES for 3-methoxy-2-(2-methylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoic acid is CCC(OC)=C(C(=O)O)N1C(=O)CC1SC.
What is the InChIKey of 3-methoxy-2-(2-methylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoic acid?
The InChIKey is OVTWZDBOZNAYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-4-6(15-2)9(10(13)14)11-7(12)5-8(11)16-3/h8H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 3-methoxy-2-(2-methylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoic acid?
3-methoxy-2-(2-methylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoic acid has a molecular weight of 245.30 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(2-methylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoic acid is sourced from PubChem (CID 70611129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).