methyl (2S)-4-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]sulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C20H39F3N2O6SSi — CID 168879899

About methyl (2S)-4-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]sulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S)-4-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]sulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 168879899) has the molecular formula C20H39F3N2O6SSi and a molecular weight of 520.69 g/mol. Its IUPAC name is methyl (2S)-4-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]sulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-4-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]sulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 168879899
• Molecular Formula: C20H39F3N2O6SSi
• Molecular Weight: 520.69 g/mol
• Exact Mass: 520.23
• IUPAC Name: methyl (2S)-4-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]sulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: [H]N=S(=O)(CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
• InChI: InChI=1S/C20H39F3N2O6SSi/c1-18(2,3)30-17(27)25-14(16(26)29-7)10-12-32(24,28)13-11-15(20(21,22)23)31-33(8,9)19(4,5)6/h14-15,24H,10-13H2,1-9H3,(H,25,27)/t14-,15?,32?/m0/s1
• InChIKey: HZGNRKIUGMIWCP-IPLOCYOFSA-N
• XLogP: 4.83
• TPSA: 114.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.69
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]sulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of methyl (2S)-4-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]sulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 168879899) is methyl (2S)-4-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]sulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for methyl (2S)-4-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]sulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for methyl (2S)-4-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]sulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is [H]N=S(=O)(CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC.

What is the InChIKey of methyl (2S)-4-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]sulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is HZGNRKIUGMIWCP-IPLOCYOFSA-N. The full InChI is InChI=1S/C20H39F3N2O6SSi/c1-18(2,3)30-17(27)25-14(16(26)29-7)10-12-32(24,28)13-11-15(20(21,22)23)31-33(8,9)19(4,5)6/h14-15,24H,10-13H2,1-9H3,(H,25,27)/t14-,15?,32?/m0/s1.

What are the key properties of methyl (2S)-4-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]sulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

methyl (2S)-4-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]sulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 520.69 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]sulfonimidoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 168879899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).