prop-2-enyl (4S)-4-acetylsulfanyl-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate

C20H31N3O6SSi — CID 57162656

IUPACprop-2-enyl (4S)-4-acetylsulfanyl-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate
SMILESC=CCOC(=O)C(=[N+]=[N-])C(=O)[C@@H](SC(C)=O)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H31N3O6SSi/c1-9-10-28-19(27)15(23-21)16(25)17(30-12(3)24)14-13(18(26)22-14)11(2)29-31(7,8)20(4,5)6/h9,11,13-14,17H,1,10H2,2-8H3,(H,22,26)/t11-,13-,14+,17+/m1/s1
InChIKeyCSKZSGUOSLESJJ-CVGURMSBSA-N
MW469.64 g/mol
LogP2.13
Rot. Bonds10

About prop-2-enyl (4S)-4-acetylsulfanyl-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate

prop-2-enyl (4S)-4-acetylsulfanyl-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate (PubChem CID 57162656) has the molecular formula C20H31N3O6SSi and a molecular weight of 469.64 g/mol. Its IUPAC name is prop-2-enyl (4S)-4-acetylsulfanyl-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl (4S)-4-acetylsulfanyl-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate
PubChem CID57162656
Molecular FormulaC20H31N3O6SSi
Molecular Weight469.64 g/mol
Exact Mass469.17
IUPAC Nameprop-2-enyl (4S)-4-acetylsulfanyl-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate
SMILESC=CCOC(=O)C(=[N+]=[N-])C(=O)[C@@H](SC(C)=O)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H31N3O6SSi/c1-9-10-28-19(27)15(23-21)16(25)17(30-12(3)24)14-13(18(26)22-14)11(2)29-31(7,8)20(4,5)6/h9,11,13-14,17H,1,10H2,2-8H3,(H,22,26)/t11-,13-,14+,17+/m1/s1
InChIKeyCSKZSGUOSLESJJ-CVGURMSBSA-N
XLogP2.13
TPSA135.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-4-acetylsulfanyl-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate?
The IUPAC name of prop-2-enyl (4S)-4-acetylsulfanyl-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate (CID 57162656) is prop-2-enyl (4S)-4-acetylsulfanyl-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate.
What is the SMILES notation for prop-2-enyl (4S)-4-acetylsulfanyl-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate?
The canonical SMILES for prop-2-enyl (4S)-4-acetylsulfanyl-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate is C=CCOC(=O)C(=[N+]=[N-])C(=O)[C@@H](SC(C)=O)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of prop-2-enyl (4S)-4-acetylsulfanyl-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate?
The InChIKey is CSKZSGUOSLESJJ-CVGURMSBSA-N. The full InChI is InChI=1S/C20H31N3O6SSi/c1-9-10-28-19(27)15(23-21)16(25)17(30-12(3)24)14-13(18(26)22-14)11(2)29-31(7,8)20(4,5)6/h9,11,13-14,17H,1,10H2,2-8H3,(H,22,26)/t11-,13-,14+,17+/m1/s1.
What are the key properties of prop-2-enyl (4S)-4-acetylsulfanyl-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate?
prop-2-enyl (4S)-4-acetylsulfanyl-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate has a molecular weight of 469.64 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S)-4-acetylsulfanyl-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate is sourced from PubChem (CID 57162656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).