methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-2-methyl-3-phenylpropanoate

C21H23NO3S — CID 140988507

IUPACmethyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-2-methyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(Cc1ccccc1)N1C(=O)CC1SCc1ccccc1
InChIInChI=1S/C21H23NO3S/c1-21(20(24)25-2,14-16-9-5-3-6-10-16)22-18(23)13-19(22)26-15-17-11-7-4-8-12-17/h3-12,19H,13-15H2,1-2H3
InChIKeyJTEFXMOPKOVTTE-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.65
Rot. Bonds7

About methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-2-methyl-3-phenylpropanoate

methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-2-methyl-3-phenylpropanoate (PubChem CID 140988507) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-2-methyl-3-phenylpropanoate
PubChem CID140988507
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Namemethyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-2-methyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(Cc1ccccc1)N1C(=O)CC1SCc1ccccc1
InChIInChI=1S/C21H23NO3S/c1-21(20(24)25-2,14-16-9-5-3-6-10-16)22-18(23)13-19(22)26-15-17-11-7-4-8-12-17/h3-12,19H,13-15H2,1-2H3
InChIKeyJTEFXMOPKOVTTE-UHFFFAOYSA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-2-methyl-3-phenylpropanoate?
The IUPAC name of methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-2-methyl-3-phenylpropanoate (CID 140988507) is methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-2-methyl-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-2-methyl-3-phenylpropanoate?
The canonical SMILES for methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-2-methyl-3-phenylpropanoate is COC(=O)C(C)(Cc1ccccc1)N1C(=O)CC1SCc1ccccc1.
What is the InChIKey of methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-2-methyl-3-phenylpropanoate?
The InChIKey is JTEFXMOPKOVTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-21(20(24)25-2,14-16-9-5-3-6-10-16)22-18(23)13-19(22)26-15-17-11-7-4-8-12-17/h3-12,19H,13-15H2,1-2H3.
What are the key properties of methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-2-methyl-3-phenylpropanoate?
methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-2-methyl-3-phenylpropanoate has a molecular weight of 369.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 140988507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).