methyl 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoate

C21H21N3O5S — CID 73188330

IUPACmethyl 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoate
SMILESCOC(=O)C(CSc1ccccc1)N1CC(NC(=O)C(=NO)c2ccccc2)C1=O
InChIInChI=1S/C21H21N3O5S/c1-29-21(27)17(13-30-15-10-6-3-7-11-15)24-12-16(20(24)26)22-19(25)18(23-28)14-8-4-2-5-9-14/h2-11,16-17,28H,12-13H2,1H3,(H,22,25)
InChIKeyUYCQQOXBRYYYSZ-UHFFFAOYSA-N
MW427.48 g/mol
LogP1.53
Rot. Bonds8

About methyl 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoate

methyl 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoate (PubChem CID 73188330) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is methyl 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoate
PubChem CID73188330
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Namemethyl 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoate
SMILESCOC(=O)C(CSc1ccccc1)N1CC(NC(=O)C(=NO)c2ccccc2)C1=O
InChIInChI=1S/C21H21N3O5S/c1-29-21(27)17(13-30-15-10-6-3-7-11-15)24-12-16(20(24)26)22-19(25)18(23-28)14-8-4-2-5-9-14/h2-11,16-17,28H,12-13H2,1H3,(H,22,25)
InChIKeyUYCQQOXBRYYYSZ-UHFFFAOYSA-N
XLogP1.53
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoate?
The IUPAC name of methyl 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoate (CID 73188330) is methyl 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoate.
What is the SMILES notation for methyl 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoate?
The canonical SMILES for methyl 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoate is COC(=O)C(CSc1ccccc1)N1CC(NC(=O)C(=NO)c2ccccc2)C1=O.
What is the InChIKey of methyl 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoate?
The InChIKey is UYCQQOXBRYYYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-29-21(27)17(13-30-15-10-6-3-7-11-15)24-12-16(20(24)26)22-19(25)18(23-28)14-8-4-2-5-9-14/h2-11,16-17,28H,12-13H2,1H3,(H,22,25).
What are the key properties of methyl 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoate?
methyl 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoate has a molecular weight of 427.48 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2-hydroxyimino-2-phenylacetyl)amino]-2-oxoazetidin-1-yl]-3-phenylsulfanylpropanoate is sourced from PubChem (CID 73188330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).