[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutanoate

C23H45NO9SSi — CID 90794526

About [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutanoate

[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutanoate (PubChem CID 90794526) has the molecular formula C23H45NO9SSi and a molecular weight of 539.76 g/mol. Its IUPAC name is [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutanoate
• PubChem CID: 90794526
• Molecular Formula: C23H45NO9SSi
• Molecular Weight: 539.76 g/mol
• Exact Mass: 539.26
• IUPAC Name: [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutanoate
• SMILES: CC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)C(=O)OC(C)C
• InChI: InChI=1S/C23H45NO9SSi/c1-16(2)31-20(26)17(3)32-21(27)19(33-35(10,11)22(5,6)7)23(8,9)15-30-34(28,29)14-12-13-24-18(4)25/h16-17,19H,12-15H2,1-11H3,(H,24,25)/t17-,19-/m0/s1
• InChIKey: ZIGOACOPAMEGKO-HKUYNNGSSA-N
• XLogP: 3.16
• TPSA: 134.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.76
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutanoate?

The IUPAC name of [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutanoate (CID 90794526) is [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutanoate.

What is the SMILES notation for [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutanoate?

The canonical SMILES for [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutanoate is CC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)C(=O)OC(C)C.

What is the InChIKey of [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutanoate?

The InChIKey is ZIGOACOPAMEGKO-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H45NO9SSi/c1-16(2)31-20(26)17(3)32-21(27)19(33-35(10,11)22(5,6)7)23(8,9)15-30-34(28,29)14-12-13-24-18(4)25/h16-17,19H,12-15H2,1-11H3,(H,24,25)/t17-,19-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutanoate?

[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutanoate has a molecular weight of 539.76 g/mol, XLogP of 3.16, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutanoate is sourced from PubChem (CID 90794526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).