[(2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxy-2-(trifluoromethyl)pentyl]imino-iminoazanium

C18H36F3N4O6SSi+ — CID 161167398

About [(2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxy-2-(trifluoromethyl)pentyl]imino-iminoazanium

[(2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxy-2-(trifluoromethyl)pentyl]imino-iminoazanium (PubChem CID 161167398) has the molecular formula C18H36F3N4O6SSi+ and a molecular weight of 521.66 g/mol. Its IUPAC name is [(2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxy-2-(trifluoromethyl)pentyl]imino-iminoazanium.

Molecular Properties

• Compound Name: [(2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxy-2-(trifluoromethyl)pentyl]imino-iminoazanium
• PubChem CID: 161167398
• Molecular Formula: C18H36F3N4O6SSi+
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.21
• IUPAC Name: [(2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxy-2-(trifluoromethyl)pentyl]imino-iminoazanium
• SMILES: CC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CN=[N+]=N)C(F)(F)F
• InChI: InChI=1S/C18H35F3N4O6SSi/c1-16(2,3)30-15(26)24-13(11-29-32(7,27)28)14(31-33(8,9)17(4,5)6)12(10-23-25-22)18(19,20)21/h12-14,22H,10-11H2,1-9H3/p+1/t12-,13+,14+/m0/s1
• InChIKey: UQSOAVWHLBQAKZ-BFHYXJOUSA-O
• XLogP: 3.98
• TPSA: 141.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxy-2-(trifluoromethyl)pentyl]imino-iminoazanium?

The IUPAC name of [(2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxy-2-(trifluoromethyl)pentyl]imino-iminoazanium (CID 161167398) is [(2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxy-2-(trifluoromethyl)pentyl]imino-iminoazanium.

What is the SMILES notation for [(2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxy-2-(trifluoromethyl)pentyl]imino-iminoazanium?

The canonical SMILES for [(2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxy-2-(trifluoromethyl)pentyl]imino-iminoazanium is CC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CN=[N+]=N)C(F)(F)F.

What is the InChIKey of [(2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxy-2-(trifluoromethyl)pentyl]imino-iminoazanium?

The InChIKey is UQSOAVWHLBQAKZ-BFHYXJOUSA-O. The full InChI is InChI=1S/C18H35F3N4O6SSi/c1-16(2,3)30-15(26)24-13(11-29-32(7,27)28)14(31-33(8,9)17(4,5)6)12(10-23-25-22)18(19,20)21/h12-14,22H,10-11H2,1-9H3/p+1/t12-,13+,14+/m0/s1.

What are the key properties of [(2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxy-2-(trifluoromethyl)pentyl]imino-iminoazanium?

[(2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxy-2-(trifluoromethyl)pentyl]imino-iminoazanium has a molecular weight of 521.66 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxy-2-(trifluoromethyl)pentyl]imino-iminoazanium is sourced from PubChem (CID 161167398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).