[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl (2R)-2-methoxy-2-phenylacetate

C22H25NO6S — CID 57025498

IUPAC[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl (2R)-2-methoxy-2-phenylacetate
SMILESCC[C@@H]1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1COC(=O)[C@H](OC)c1ccccc1
InChIInChI=1S/C22H25NO6S/c1-4-18-19(14-29-22(25)20(28-3)16-8-6-5-7-9-16)23(21(18)24)30(26,27)17-12-10-15(2)11-13-17/h5-13,18-20H,4,14H2,1-3H3/t18-,19+,20+/m0/s1
InChIKeyPBYDFXODELJGTK-XUVXKRRUSA-N
MW431.51 g/mol
LogP2.85
Rot. Bonds8

About [(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl (2R)-2-methoxy-2-phenylacetate

[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl (2R)-2-methoxy-2-phenylacetate (PubChem CID 57025498) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is [(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl (2R)-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Name[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl (2R)-2-methoxy-2-phenylacetate
PubChem CID57025498
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl (2R)-2-methoxy-2-phenylacetate
SMILESCC[C@@H]1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1COC(=O)[C@H](OC)c1ccccc1
InChIInChI=1S/C22H25NO6S/c1-4-18-19(14-29-22(25)20(28-3)16-8-6-5-7-9-16)23(21(18)24)30(26,27)17-12-10-15(2)11-13-17/h5-13,18-20H,4,14H2,1-3H3/t18-,19+,20+/m0/s1
InChIKeyPBYDFXODELJGTK-XUVXKRRUSA-N
XLogP2.85
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl (2R)-2-methoxy-2-phenylacetate?
The IUPAC name of [(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl (2R)-2-methoxy-2-phenylacetate (CID 57025498) is [(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl (2R)-2-methoxy-2-phenylacetate.
What is the SMILES notation for [(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl (2R)-2-methoxy-2-phenylacetate?
The canonical SMILES for [(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl (2R)-2-methoxy-2-phenylacetate is CC[C@@H]1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1COC(=O)[C@H](OC)c1ccccc1.
What is the InChIKey of [(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl (2R)-2-methoxy-2-phenylacetate?
The InChIKey is PBYDFXODELJGTK-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-4-18-19(14-29-22(25)20(28-3)16-8-6-5-7-9-16)23(21(18)24)30(26,27)17-12-10-15(2)11-13-17/h5-13,18-20H,4,14H2,1-3H3/t18-,19+,20+/m0/s1.
What are the key properties of [(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl (2R)-2-methoxy-2-phenylacetate?
[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl (2R)-2-methoxy-2-phenylacetate has a molecular weight of 431.51 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl (2R)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 57025498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).