methyl 3-(furan-2-yl)-2-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoyl]amino]propanoate

C17H18F3NO6 — CID 146148706

About methyl 3-(furan-2-yl)-2-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoyl]amino]propanoate

methyl 3-(furan-2-yl)-2-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoyl]amino]propanoate (PubChem CID 146148706) has the molecular formula C17H18F3NO6 and a molecular weight of 389.33 g/mol. Its IUPAC name is methyl 3-(furan-2-yl)-2-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-(furan-2-yl)-2-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoyl]amino]propanoate
• PubChem CID: 146148706
• Molecular Formula: C17H18F3NO6
• Molecular Weight: 389.33 g/mol
• Exact Mass: 389.11
• IUPAC Name: methyl 3-(furan-2-yl)-2-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoyl]amino]propanoate
• SMILES: COC(=O)C(Cc1ccco1)NC(=O)CC(O)(c1ccc(C)o1)C(F)(F)F
• InChI: InChI=1S/C17H18F3NO6/c1-10-5-6-13(27-10)16(24,17(18,19)20)9-14(22)21-12(15(23)25-2)8-11-4-3-7-26-11/h3-7,12,24H,8-9H2,1-2H3,(H,21,22)
• InChIKey: WNMAULZXCGNRQQ-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 101.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.33
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-(furan-2-yl)-2-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoyl]amino]propanoate?

The IUPAC name of methyl 3-(furan-2-yl)-2-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoyl]amino]propanoate (CID 146148706) is methyl 3-(furan-2-yl)-2-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoyl]amino]propanoate.

What is the SMILES notation for methyl 3-(furan-2-yl)-2-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoyl]amino]propanoate?

The canonical SMILES for methyl 3-(furan-2-yl)-2-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoyl]amino]propanoate is COC(=O)C(Cc1ccco1)NC(=O)CC(O)(c1ccc(C)o1)C(F)(F)F.

What is the InChIKey of methyl 3-(furan-2-yl)-2-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoyl]amino]propanoate?

The InChIKey is WNMAULZXCGNRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO6/c1-10-5-6-13(27-10)16(24,17(18,19)20)9-14(22)21-12(15(23)25-2)8-11-4-3-7-26-11/h3-7,12,24H,8-9H2,1-2H3,(H,21,22).

What are the key properties of methyl 3-(furan-2-yl)-2-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoyl]amino]propanoate?

methyl 3-(furan-2-yl)-2-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoyl]amino]propanoate has a molecular weight of 389.33 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(furan-2-yl)-2-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoyl]amino]propanoate is sourced from PubChem (CID 146148706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).