phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate

C20H31NO2S2Si — CID 57126235

About phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate

phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate (PubChem CID 57126235) has the molecular formula C20H31NO2S2Si and a molecular weight of 409.69 g/mol. Its IUPAC name is phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate.

Molecular Properties

• Compound Name: phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate
• PubChem CID: 57126235
• Molecular Formula: C20H31NO2S2Si
• Molecular Weight: 409.69 g/mol
• Exact Mass: 409.16
• IUPAC Name: phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate
• SMILES: C[C@H](C(=S)Sc1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C20H31NO2S2Si/c1-13(19(24)25-15-11-9-8-10-12-15)17-16(18(22)21-17)14(2)23-26(6,7)20(3,4)5/h8-14,16-17H,1-7H3,(H,21,22)/t13-,14+,16+,17+/m0/s1
• InChIKey: ZMPHKRFXUHMTIM-XOSAIJSUSA-N
• XLogP: 5.27
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.69
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate?

The IUPAC name of phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate (CID 57126235) is phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate.

What is the SMILES notation for phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate?

The canonical SMILES for phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate is C[C@H](C(=S)Sc1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate?

The InChIKey is ZMPHKRFXUHMTIM-XOSAIJSUSA-N. The full InChI is InChI=1S/C20H31NO2S2Si/c1-13(19(24)25-15-11-9-8-10-12-15)17-16(18(22)21-17)14(2)23-26(6,7)20(3,4)5/h8-14,16-17H,1-7H3,(H,21,22)/t13-,14+,16+,17+/m0/s1.

What are the key properties of phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate?

phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate has a molecular weight of 409.69 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate is sourced from PubChem (CID 57126235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).