tert-butyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(1R)-3-oxo-1-phenylsulfanylpropyl]azetidin-1-yl]acetate

C26H41NO5SSi — CID 88680028

About tert-butyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(1R)-3-oxo-1-phenylsulfanylpropyl]azetidin-1-yl]acetate

tert-butyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(1R)-3-oxo-1-phenylsulfanylpropyl]azetidin-1-yl]acetate (PubChem CID 88680028) has the molecular formula C26H41NO5SSi and a molecular weight of 507.77 g/mol. Its IUPAC name is tert-butyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(1R)-3-oxo-1-phenylsulfanylpropyl]azetidin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(1R)-3-oxo-1-phenylsulfanylpropyl]azetidin-1-yl]acetate
• PubChem CID: 88680028
• Molecular Formula: C26H41NO5SSi
• Molecular Weight: 507.77 g/mol
• Exact Mass: 507.25
• IUPAC Name: tert-butyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(1R)-3-oxo-1-phenylsulfanylpropyl]azetidin-1-yl]acetate
• SMILES: C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(CC(=O)OC(C)(C)C)[C@@H]1[C@@H](CC=O)Sc1ccccc1
• InChI: InChI=1S/C26H41NO5SSi/c1-18(32-34(8,9)26(5,6)7)22-23(20(15-16-28)33-19-13-11-10-12-14-19)27(24(22)30)17-21(29)31-25(2,3)4/h10-14,16,18,20,22-23H,15,17H2,1-9H3/t18-,20-,22-,23-/m1/s1
• InChIKey: KEVIOQZSOXWNRO-KPUOSGPGSA-N
• XLogP: 5.32
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.77
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(1R)-3-oxo-1-phenylsulfanylpropyl]azetidin-1-yl]acetate?

The IUPAC name of tert-butyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(1R)-3-oxo-1-phenylsulfanylpropyl]azetidin-1-yl]acetate (CID 88680028) is tert-butyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(1R)-3-oxo-1-phenylsulfanylpropyl]azetidin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(1R)-3-oxo-1-phenylsulfanylpropyl]azetidin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(1R)-3-oxo-1-phenylsulfanylpropyl]azetidin-1-yl]acetate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(CC(=O)OC(C)(C)C)[C@@H]1[C@@H](CC=O)Sc1ccccc1.

What is the InChIKey of tert-butyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(1R)-3-oxo-1-phenylsulfanylpropyl]azetidin-1-yl]acetate?

The InChIKey is KEVIOQZSOXWNRO-KPUOSGPGSA-N. The full InChI is InChI=1S/C26H41NO5SSi/c1-18(32-34(8,9)26(5,6)7)22-23(20(15-16-28)33-19-13-11-10-12-14-19)27(24(22)30)17-21(29)31-25(2,3)4/h10-14,16,18,20,22-23H,15,17H2,1-9H3/t18-,20-,22-,23-/m1/s1.

What are the key properties of tert-butyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(1R)-3-oxo-1-phenylsulfanylpropyl]azetidin-1-yl]acetate?

tert-butyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(1R)-3-oxo-1-phenylsulfanylpropyl]azetidin-1-yl]acetate has a molecular weight of 507.77 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(1R)-3-oxo-1-phenylsulfanylpropyl]azetidin-1-yl]acetate is sourced from PubChem (CID 88680028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).