tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate

C23H35F3N2O6S — CID 170769786

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

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate (PubChem CID 170769786) has the molecular formula C23H35F3N2O6S and a molecular weight of 524.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate
• PubChem CID: 170769786
• Molecular Formula: C23H35F3N2O6S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.22
• IUPAC Name: tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate
• SMILES: [H]N=[S@@](=O)(CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC[C@](O)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C23H35F3N2O6S/c1-20(2,3)33-18(29)17(28-19(30)34-21(4,5)6)12-14-35(27,32)15-13-22(31,23(24,25)26)16-10-8-7-9-11-16/h7-11,17,27,31H,12-15H2,1-6H3,(H,28,30)/t17-,22-,35+/m0/s1
• InChIKey: FCGVOCCBPXTJBJ-NPKJZRAASA-N
• XLogP: 4.50
• TPSA: 125.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate (CID 170769786) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate.

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

The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate is [H]N=[S@@](=O)(CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC[C@](O)(c1ccccc1)C(F)(F)F.

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

The InChIKey is FCGVOCCBPXTJBJ-NPKJZRAASA-N. The full InChI is InChI=1S/C23H35F3N2O6S/c1-20(2,3)33-18(29)17(28-19(30)34-21(4,5)6)12-14-35(27,32)15-13-22(31,23(24,25)26)16-10-8-7-9-11-16/h7-11,17,27,31H,12-15H2,1-6H3,(H,28,30)/t17-,22-,35+/m0/s1.

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

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate has a molecular weight of 524.60 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate is sourced from PubChem (CID 170769786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).