tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[4-(2-hydroxypropan-2-yl)phenoxy]-2-pyridinyl]butyl]sulfonimidoyl]butanoate

C31H44F3N3O8S — CID 177219265

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[4-(2-hydroxypropan-2-yl)phenoxy]-2-pyridinyl]butyl]sulfonimidoyl]butanoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[4-(2-hydroxypropan-2-yl)phenoxy]-2-pyridinyl]butyl]sulfonimidoyl]butanoate (PubChem CID 177219265) has the molecular formula C31H44F3N3O8S and a molecular weight of 675.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[4-(2-hydroxypropan-2-yl)phenoxy]-2-pyridinyl]butyl]sulfonimidoyl]butanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[4-(2-hydroxypropan-2-yl)phenoxy]-2-pyridinyl]butyl]sulfonimidoyl]butanoate
• PubChem CID: 177219265
• Molecular Formula: C31H44F3N3O8S
• Molecular Weight: 675.77 g/mol
• Exact Mass: 675.28
• IUPAC Name: tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[4-(2-hydroxypropan-2-yl)phenoxy]-2-pyridinyl]butyl]sulfonimidoyl]butanoate
• SMILES: [H]N=S(=O)(CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCC(O)(c1ccc(Oc2ccc(C(C)(C)O)cc2)cn1)C(F)(F)F
• InChI: InChI=1S/C31H44F3N3O8S/c1-27(2,3)44-25(38)23(37-26(39)45-28(4,5)6)15-17-46(35,42)18-16-30(41,31(32,33)34)24-14-13-22(19-36-24)43-21-11-9-20(10-12-21)29(7,8)40/h9-14,19,23,35,40-41H,15-18H2,1-8H3,(H,37,39)/t23-,30?,46?/m0/s1
• InChIKey: VDNLKSJWUUFMBC-NIYSJWICSA-N
• XLogP: 5.91
• TPSA: 168.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.77
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[4-(2-hydroxypropan-2-yl)phenoxy]-2-pyridinyl]butyl]sulfonimidoyl]butanoate?

The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[4-(2-hydroxypropan-2-yl)phenoxy]-2-pyridinyl]butyl]sulfonimidoyl]butanoate (CID 177219265) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[4-(2-hydroxypropan-2-yl)phenoxy]-2-pyridinyl]butyl]sulfonimidoyl]butanoate.

What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[4-(2-hydroxypropan-2-yl)phenoxy]-2-pyridinyl]butyl]sulfonimidoyl]butanoate?

The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[4-(2-hydroxypropan-2-yl)phenoxy]-2-pyridinyl]butyl]sulfonimidoyl]butanoate is [H]N=S(=O)(CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCC(O)(c1ccc(Oc2ccc(C(C)(C)O)cc2)cn1)C(F)(F)F.

What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[4-(2-hydroxypropan-2-yl)phenoxy]-2-pyridinyl]butyl]sulfonimidoyl]butanoate?

The InChIKey is VDNLKSJWUUFMBC-NIYSJWICSA-N. The full InChI is InChI=1S/C31H44F3N3O8S/c1-27(2,3)44-25(38)23(37-26(39)45-28(4,5)6)15-17-46(35,42)18-16-30(41,31(32,33)34)24-14-13-22(19-36-24)43-21-11-9-20(10-12-21)29(7,8)40/h9-14,19,23,35,40-41H,15-18H2,1-8H3,(H,37,39)/t23-,30?,46?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[4-(2-hydroxypropan-2-yl)phenoxy]-2-pyridinyl]butyl]sulfonimidoyl]butanoate?

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[4-(2-hydroxypropan-2-yl)phenoxy]-2-pyridinyl]butyl]sulfonimidoyl]butanoate has a molecular weight of 675.77 g/mol, XLogP of 5.91, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[4-(2-hydroxypropan-2-yl)phenoxy]-2-pyridinyl]butyl]sulfonimidoyl]butanoate is sourced from PubChem (CID 177219265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).