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

C20H21NO3S — CID 54148459

IUPACmethyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1C(=O)CC1SCc1ccccc1
InChIInChI=1S/C20H21NO3S/c1-24-20(23)17(12-15-8-4-2-5-9-15)21-18(22)13-19(21)25-14-16-10-6-3-7-11-16/h2-11,17,19H,12-14H2,1H3
InChIKeyOGANAGFSLFRXKW-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.26
Rot. Bonds7

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

methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate (PubChem CID 54148459) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate
PubChem CID54148459
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Namemethyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1C(=O)CC1SCc1ccccc1
InChIInChI=1S/C20H21NO3S/c1-24-20(23)17(12-15-8-4-2-5-9-15)21-18(22)13-19(21)25-14-16-10-6-3-7-11-16/h2-11,17,19H,12-14H2,1H3
InChIKeyOGANAGFSLFRXKW-UHFFFAOYSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenylpropyl (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylate
CID 11704448
Penicillanic acid deriv.
CID 453799
methyl (2R,4R,5R)-2-tert-butyl-5-(4-fluorophenyl)-3-formyl-1,3-thiazolidine-4-carboxylate
CID 166440985
methyl (2R,4R,5R)-2-tert-butyl-5-(3-fluorophenyl)-3-formyl-1,3-thiazolidine-4-carboxylate
CID 166440986
Ethyl 2-(2-oxo-1-azetidinyl)-3-phenylpropanoate
CID 24974332
benzyl (2S,5R,6R)-6-benzyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 21772149
formyl-Met-Phe-Phe-OCH3
CID 117944077
Benzylpenicillanic acid
CID 132279618
methyl (2R,4R,5R)-2-tert-butyl-3-formyl-5-phenyl-1,3-thiazolidine-4-carboxylate
CID 150817477
methyl (2S)-2-[[(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-phenylpropanoate
CID 44340745
Methyl 3-(3-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 11152209
Methyl 3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 11198824

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate?
The IUPAC name of methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate (CID 54148459) is methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)N1C(=O)CC1SCc1ccccc1.
What is the InChIKey of methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate?
The InChIKey is OGANAGFSLFRXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-24-20(23)17(12-15-8-4-2-5-9-15)21-18(22)13-19(21)25-14-16-10-6-3-7-11-16/h2-11,17,19H,12-14H2,1H3.
What are the key properties of methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate?
methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate has a molecular weight of 355.46 g/mol, XLogP of 3.26, 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)-3-phenylpropanoate is sourced from PubChem (CID 54148459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).