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

C30H43F3N4O8S — CID 177219354

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

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[3-(2-hydroxypropan-2-yl)phenoxy]pyrazin-2-yl]butyl]sulfonimidoyl]butanoate (PubChem CID 177219354) has the molecular formula C30H43F3N4O8S and a molecular weight of 676.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[3-(2-hydroxypropan-2-yl)phenoxy]pyrazin-2-yl]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-[3-(2-hydroxypropan-2-yl)phenoxy]pyrazin-2-yl]butyl]sulfonimidoyl]butanoate
• PubChem CID: 177219354
• Molecular Formula: C30H43F3N4O8S
• Molecular Weight: 676.76 g/mol
• Exact Mass: 676.28
• IUPAC Name: tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[3-(2-hydroxypropan-2-yl)phenoxy]pyrazin-2-yl]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)(c1cnc(Oc2cccc(C(C)(C)O)c2)cn1)C(F)(F)F
• InChI: InChI=1S/C30H43F3N4O8S/c1-26(2,3)44-24(38)21(37-25(39)45-27(4,5)6)12-14-46(34,42)15-13-29(41,30(31,32)33)22-17-36-23(18-35-22)43-20-11-9-10-19(16-20)28(7,8)40/h9-11,16-18,21,34,40-41H,12-15H2,1-8H3,(H,37,39)/t21-,29?,46?/m0/s1
• InChIKey: WNLTYZIGAXMIMY-VUSZSGNSSA-N
• XLogP: 5.31
• TPSA: 181.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.76
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[3-(2-hydroxypropan-2-yl)phenoxy]pyrazin-2-yl]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-[3-(2-hydroxypropan-2-yl)phenoxy]pyrazin-2-yl]butyl]sulfonimidoyl]butanoate (CID 177219354) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[3-(2-hydroxypropan-2-yl)phenoxy]pyrazin-2-yl]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-[3-(2-hydroxypropan-2-yl)phenoxy]pyrazin-2-yl]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-[3-(2-hydroxypropan-2-yl)phenoxy]pyrazin-2-yl]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)(c1cnc(Oc2cccc(C(C)(C)O)c2)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-[3-(2-hydroxypropan-2-yl)phenoxy]pyrazin-2-yl]butyl]sulfonimidoyl]butanoate?

The InChIKey is WNLTYZIGAXMIMY-VUSZSGNSSA-N. The full InChI is InChI=1S/C30H43F3N4O8S/c1-26(2,3)44-24(38)21(37-25(39)45-27(4,5)6)12-14-46(34,42)15-13-29(41,30(31,32)33)22-17-36-23(18-35-22)43-20-11-9-10-19(16-20)28(7,8)40/h9-11,16-18,21,34,40-41H,12-15H2,1-8H3,(H,37,39)/t21-,29?,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-[3-(2-hydroxypropan-2-yl)phenoxy]pyrazin-2-yl]butyl]sulfonimidoyl]butanoate?

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[3-(2-hydroxypropan-2-yl)phenoxy]pyrazin-2-yl]butyl]sulfonimidoyl]butanoate has a molecular weight of 676.76 g/mol, XLogP of 5.31, 12 rotatable bonds, 4 hydrogen bond donors, and 11 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-[3-(2-hydroxypropan-2-yl)phenoxy]pyrazin-2-yl]butyl]sulfonimidoyl]butanoate is sourced from PubChem (CID 177219354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).