methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3R)-4,4,4-trifluoro-3-triethylsilyloxybutyl]sulfonimidoyl]butanoate

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3R)-4,4,4-trifluoro-3-triethylsilyloxybutyl]sulfonimidoyl]butanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3R)-4,4,4-trifluoro-3-triethylsilyloxybutyl]sulfonimidoyl]butanoate (PubChem CID 168879947) has the molecular formula C20H39F3N2O6SSi and a molecular weight of 520.69 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3R)-4,4,4-trifluoro-3-triethylsilyloxybutyl]sulfonimidoyl]butanoate.

Molecular Properties

Compound Name	methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3R)-4,4,4-trifluoro-3-triethylsilyloxybutyl]sulfonimidoyl]butanoate
PubChem CID	168879947
Molecular Formula	C20H39F3N2O6SSi
Molecular Weight	520.69 g/mol
Exact Mass	520.23
IUPAC Name	methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3R)-4,4,4-trifluoro-3-triethylsilyloxybutyl]sulfonimidoyl]butanoate
SMILES	[H]N=[S@@](=O)(CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)CC[C@@H](O[Si](CC)(CC)CC)C(F)(F)F
InChI	InChI=1S/C20H39F3N2O6SSi/c1-8-33(9-2,10-3)31-16(20(21,22)23)12-14-32(24,28)13-11-15(17(26)29-7)25-18(27)30-19(4,5)6/h15-16,24H,8-14H2,1-7H3,(H,25,27)/t15-,16+,32+/m0/s1
InChIKey	SYOKFLIXCBTRGQ-CKJQIFMJSA-N
XLogP	4.83
TPSA	114.78 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	13
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3R)-4,4,4-trifluoro-3-triethylsilyloxybutyl]sulfonimidoyl]butanoate?

The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3R)-4,4,4-trifluoro-3-triethylsilyloxybutyl]sulfonimidoyl]butanoate (CID 168879947) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3R)-4,4,4-trifluoro-3-triethylsilyloxybutyl]sulfonimidoyl]butanoate.

What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3R)-4,4,4-trifluoro-3-triethylsilyloxybutyl]sulfonimidoyl]butanoate?

The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3R)-4,4,4-trifluoro-3-triethylsilyloxybutyl]sulfonimidoyl]butanoate is [H]N=[S@@](=O)(CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)CC[C@@H](O[Si](CC)(CC)CC)C(F)(F)F.

What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3R)-4,4,4-trifluoro-3-triethylsilyloxybutyl]sulfonimidoyl]butanoate?

The InChIKey is SYOKFLIXCBTRGQ-CKJQIFMJSA-N. The full InChI is InChI=1S/C20H39F3N2O6SSi/c1-8-33(9-2,10-3)31-16(20(21,22)23)12-14-32(24,28)13-11-15(17(26)29-7)25-18(27)30-19(4,5)6/h15-16,24H,8-14H2,1-7H3,(H,25,27)/t15-,16+,32+/m0/s1.

What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3R)-4,4,4-trifluoro-3-triethylsilyloxybutyl]sulfonimidoyl]butanoate?

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3R)-4,4,4-trifluoro-3-triethylsilyloxybutyl]sulfonimidoyl]butanoate has a molecular weight of 520.69 g/mol, XLogP of 4.83, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3R)-4,4,4-trifluoro-3-triethylsilyloxybutyl]sulfonimidoyl]butanoate is sourced from PubChem (CID 168879947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).