prop-2-enyl 2-[(3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]sulfanyl-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C36H44NO5PSSi — CID 88506877

About prop-2-enyl 2-[(3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]sulfanyl-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[(3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]sulfanyl-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 88506877) has the molecular formula C36H44NO5PSSi and a molecular weight of 661.88 g/mol. Its IUPAC name is prop-2-enyl 2-[(3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]sulfanyl-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]sulfanyl-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 88506877
• Molecular Formula: C36H44NO5PSSi
• Molecular Weight: 661.88 g/mol
• Exact Mass: 661.24
• IUPAC Name: prop-2-enyl 2-[(3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]sulfanyl-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: C=CCOC(=O)C(N1C[C@H](SC(=O)C[C@@H](C)O[Si](C)(C)C(C)(C)C)C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H44NO5PSSi/c1-8-24-41-35(40)34(37-26-31(33(37)39)44-32(38)25-27(2)42-45(6,7)36(3,4)5)43(28-18-12-9-13-19-28,29-20-14-10-15-21-29)30-22-16-11-17-23-30/h8-23,27,31H,1,24-26H2,2-7H3/t27-,31+/m1/s1
• InChIKey: HHBNWSCJFVDTGM-JOMNFKBKSA-N
• XLogP: 6.11
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.88
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]sulfanyl-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of prop-2-enyl 2-[(3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]sulfanyl-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 88506877) is prop-2-enyl 2-[(3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]sulfanyl-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for prop-2-enyl 2-[(3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]sulfanyl-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for prop-2-enyl 2-[(3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]sulfanyl-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C=CCOC(=O)C(N1C[C@H](SC(=O)C[C@@H](C)O[Si](C)(C)C(C)(C)C)C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of prop-2-enyl 2-[(3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]sulfanyl-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is HHBNWSCJFVDTGM-JOMNFKBKSA-N. The full InChI is InChI=1S/C36H44NO5PSSi/c1-8-24-41-35(40)34(37-26-31(33(37)39)44-32(38)25-27(2)42-45(6,7)36(3,4)5)43(28-18-12-9-13-19-28,29-20-14-10-15-21-29)30-22-16-11-17-23-30/h8-23,27,31H,1,24-26H2,2-7H3/t27-,31+/m1/s1.

What are the key properties of prop-2-enyl 2-[(3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]sulfanyl-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

prop-2-enyl 2-[(3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]sulfanyl-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 661.88 g/mol, XLogP of 6.11, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]sulfanyl-2-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 88506877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).