tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[2-(trifluoromethyl)prop-2-enoylamino]methyl]propanoyl]amino]butanoate

C17H24F6N2O4 — CID 42612161

About tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[2-(trifluoromethyl)prop-2-enoylamino]methyl]propanoyl]amino]butanoate

tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[2-(trifluoromethyl)prop-2-enoylamino]methyl]propanoyl]amino]butanoate (PubChem CID 42612161) has the molecular formula C17H24F6N2O4 and a molecular weight of 434.38 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[2-(trifluoromethyl)prop-2-enoylamino]methyl]propanoyl]amino]butanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[2-(trifluoromethyl)prop-2-enoylamino]methyl]propanoyl]amino]butanoate
• PubChem CID: 42612161
• Molecular Formula: C17H24F6N2O4
• Molecular Weight: 434.38 g/mol
• Exact Mass: 434.16
• IUPAC Name: tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[2-(trifluoromethyl)prop-2-enoylamino]methyl]propanoyl]amino]butanoate
• SMILES: C=C(C(=O)NCC(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C17H24F6N2O4/c1-8(2)11(14(28)29-15(4,5)6)25-13(27)10(17(21,22)23)7-24-12(26)9(3)16(18,19)20/h8,10-11H,3,7H2,1-2,4-6H3,(H,24,26)(H,25,27)/t10?,11-/m0/s1
• InChIKey: JZYACRYLMRHKBL-DTIOYNMSSA-N
• XLogP: 2.88
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.38
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[2-(trifluoromethyl)prop-2-enoylamino]methyl]propanoyl]amino]butanoate?

The IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[2-(trifluoromethyl)prop-2-enoylamino]methyl]propanoyl]amino]butanoate (CID 42612161) is tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[2-(trifluoromethyl)prop-2-enoylamino]methyl]propanoyl]amino]butanoate.

What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[2-(trifluoromethyl)prop-2-enoylamino]methyl]propanoyl]amino]butanoate?

The canonical SMILES for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[2-(trifluoromethyl)prop-2-enoylamino]methyl]propanoyl]amino]butanoate is C=C(C(=O)NCC(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F)C(F)(F)F.

What is the InChIKey of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[2-(trifluoromethyl)prop-2-enoylamino]methyl]propanoyl]amino]butanoate?

The InChIKey is JZYACRYLMRHKBL-DTIOYNMSSA-N. The full InChI is InChI=1S/C17H24F6N2O4/c1-8(2)11(14(28)29-15(4,5)6)25-13(27)10(17(21,22)23)7-24-12(26)9(3)16(18,19)20/h8,10-11H,3,7H2,1-2,4-6H3,(H,24,26)(H,25,27)/t10?,11-/m0/s1.

What are the key properties of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[2-(trifluoromethyl)prop-2-enoylamino]methyl]propanoyl]amino]butanoate?

tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[2-(trifluoromethyl)prop-2-enoylamino]methyl]propanoyl]amino]butanoate has a molecular weight of 434.38 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[2-(trifluoromethyl)prop-2-enoylamino]methyl]propanoyl]amino]butanoate is sourced from PubChem (CID 42612161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).