(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]-2-phenylpropanethioic S-acid

C26H41NO5SSi — CID 88602643

About (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]-2-phenylpropanethioic S-acid

(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]-2-phenylpropanethioic S-acid (PubChem CID 88602643) has the molecular formula C26H41NO5SSi and a molecular weight of 507.77 g/mol. Its IUPAC name is (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]-2-phenylpropanethioic S-acid.

Molecular Properties

• Compound Name: (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]-2-phenylpropanethioic S-acid
• PubChem CID: 88602643
• Molecular Formula: C26H41NO5SSi
• Molecular Weight: 507.77 g/mol
• Exact Mass: 507.25
• IUPAC Name: (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]-2-phenylpropanethioic S-acid
• 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@](C)(C(=O)S)c1ccccc1
• InChI: InChI=1S/C26H41NO5SSi/c1-17(32-34(9,10)25(5,6)7)20-21(26(8,23(30)33)18-14-12-11-13-15-18)27(22(20)29)16-19(28)31-24(2,3)4/h11-15,17,20-21H,16H2,1-10H3,(H,30,33)/t17-,20-,21+,26-/m1/s1
• InChIKey: OWGAVXLQBYOJAU-OQJFVQCTSA-N
• XLogP: 4.98
• TPSA: 72.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.77
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]-2-phenylpropanethioic S-acid?

The IUPAC name of (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]-2-phenylpropanethioic S-acid (CID 88602643) is (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]-2-phenylpropanethioic S-acid.

What is the SMILES notation for (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]-2-phenylpropanethioic S-acid?

The canonical SMILES for (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]-2-phenylpropanethioic S-acid 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@](C)(C(=O)S)c1ccccc1.

What is the InChIKey of (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]-2-phenylpropanethioic S-acid?

The InChIKey is OWGAVXLQBYOJAU-OQJFVQCTSA-N. The full InChI is InChI=1S/C26H41NO5SSi/c1-17(32-34(9,10)25(5,6)7)20-21(26(8,23(30)33)18-14-12-11-13-15-18)27(22(20)29)16-19(28)31-24(2,3)4/h11-15,17,20-21H,16H2,1-10H3,(H,30,33)/t17-,20-,21+,26-/m1/s1.

What are the key properties of (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]-2-phenylpropanethioic S-acid?

(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]-2-phenylpropanethioic S-acid has a molecular weight of 507.77 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]-2-phenylpropanethioic S-acid is sourced from PubChem (CID 88602643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).