3-(2-cyanophenoxy)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]prop-2-enoic acid

C22H26N2O6S2 — CID 56608686

IUPAC3-(2-cyanophenoxy)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]prop-2-enoic acid
SMILESCCS[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1C(C(=O)O)=C(Oc1ccccc1C#N)SC(=O)C(C)(C)C
InChIInChI=1S/C22H26N2O6S2/c1-6-31-18-15(12(2)25)17(26)24(18)16(19(27)28)20(32-21(29)22(3,4)5)30-14-10-8-7-9-13(14)11-23/h7-10,12,15,18,25H,6H2,1-5H3,(H,27,28)/t12-,15+,18-/m1/s1
InChIKeyFMWZSYZLLQNDNN-HNJNHCNJSA-N
MW478.59 g/mol
LogP3.42
Rot. Bonds8

About 3-(2-cyanophenoxy)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]prop-2-enoic acid

3-(2-cyanophenoxy)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]prop-2-enoic acid (PubChem CID 56608686) has the molecular formula C22H26N2O6S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-(2-cyanophenoxy)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-cyanophenoxy)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]prop-2-enoic acid
PubChem CID56608686
Molecular FormulaC22H26N2O6S2
Molecular Weight478.59 g/mol
Exact Mass478.12
IUPAC Name3-(2-cyanophenoxy)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]prop-2-enoic acid
SMILESCCS[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1C(C(=O)O)=C(Oc1ccccc1C#N)SC(=O)C(C)(C)C
InChIInChI=1S/C22H26N2O6S2/c1-6-31-18-15(12(2)25)17(26)24(18)16(19(27)28)20(32-21(29)22(3,4)5)30-14-10-8-7-9-13(14)11-23/h7-10,12,15,18,25H,6H2,1-5H3,(H,27,28)/t12-,15+,18-/m1/s1
InChIKeyFMWZSYZLLQNDNN-HNJNHCNJSA-N
XLogP3.42
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanophenoxy)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]prop-2-enoic acid?
The IUPAC name of 3-(2-cyanophenoxy)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]prop-2-enoic acid (CID 56608686) is 3-(2-cyanophenoxy)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]prop-2-enoic acid.
What is the SMILES notation for 3-(2-cyanophenoxy)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]prop-2-enoic acid?
The canonical SMILES for 3-(2-cyanophenoxy)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]prop-2-enoic acid is CCS[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1C(C(=O)O)=C(Oc1ccccc1C#N)SC(=O)C(C)(C)C.
What is the InChIKey of 3-(2-cyanophenoxy)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]prop-2-enoic acid?
The InChIKey is FMWZSYZLLQNDNN-HNJNHCNJSA-N. The full InChI is InChI=1S/C22H26N2O6S2/c1-6-31-18-15(12(2)25)17(26)24(18)16(19(27)28)20(32-21(29)22(3,4)5)30-14-10-8-7-9-13(14)11-23/h7-10,12,15,18,25H,6H2,1-5H3,(H,27,28)/t12-,15+,18-/m1/s1.
What are the key properties of 3-(2-cyanophenoxy)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]prop-2-enoic acid?
3-(2-cyanophenoxy)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]prop-2-enoic acid has a molecular weight of 478.59 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanophenoxy)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]prop-2-enoic acid is sourced from PubChem (CID 56608686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).