4-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]sulfanyl-2-hydroxy-4-oxobutanethioic S-acid;2,2,2-trifluoroacetic acid

C22H21F3N2O9S2 — CID 89048839

About 4-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]sulfanyl-2-hydroxy-4-oxobutanethioic S-acid;2,2,2-trifluoroacetic acid

4-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]sulfanyl-2-hydroxy-4-oxobutanethioic S-acid;2,2,2-trifluoroacetic acid (PubChem CID 89048839) has the molecular formula C22H21F3N2O9S2 and a molecular weight of 578.54 g/mol. Its IUPAC name is 4-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]sulfanyl-2-hydroxy-4-oxobutanethioic S-acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]sulfanyl-2-hydroxy-4-oxobutanethioic S-acid;2,2,2-trifluoroacetic acid
• PubChem CID: 89048839
• Molecular Formula: C22H21F3N2O9S2
• Molecular Weight: 578.54 g/mol
• Exact Mass: 578.06
• IUPAC Name: 4-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]sulfanyl-2-hydroxy-4-oxobutanethioic S-acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)SC(=O)CC(O)C(=O)S)o2)cc1
• InChI: InChI=1S/C20H20N2O7S2.C2HF3O2/c1-10(20(27)31-16(24)9-14(23)19(26)30)8-13-6-7-15(28-13)18(25)29-12-4-2-11(3-5-12)17(21)22;3-2(4,5)1(6)7/h2-7,10,14,23H,8-9H2,1H3,(H3,21,22)(H,26,30);(H,6,7)
• InChIKey: ZSSVOPCKIOZVTH-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 198.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.54
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]sulfanyl-2-hydroxy-4-oxobutanethioic S-acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]sulfanyl-2-hydroxy-4-oxobutanethioic S-acid;2,2,2-trifluoroacetic acid (CID 89048839) is 4-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]sulfanyl-2-hydroxy-4-oxobutanethioic S-acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]sulfanyl-2-hydroxy-4-oxobutanethioic S-acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]sulfanyl-2-hydroxy-4-oxobutanethioic S-acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)SC(=O)CC(O)C(=O)S)o2)cc1.

What is the InChIKey of 4-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]sulfanyl-2-hydroxy-4-oxobutanethioic S-acid;2,2,2-trifluoroacetic acid?

The InChIKey is ZSSVOPCKIOZVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7S2.C2HF3O2/c1-10(20(27)31-16(24)9-14(23)19(26)30)8-13-6-7-15(28-13)18(25)29-12-4-2-11(3-5-12)17(21)22;3-2(4,5)1(6)7/h2-7,10,14,23H,8-9H2,1H3,(H3,21,22)(H,26,30);(H,6,7).

What are the key properties of 4-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]sulfanyl-2-hydroxy-4-oxobutanethioic S-acid;2,2,2-trifluoroacetic acid?

4-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]sulfanyl-2-hydroxy-4-oxobutanethioic S-acid;2,2,2-trifluoroacetic acid has a molecular weight of 578.54 g/mol, XLogP of 2.59, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]sulfanyl-2-hydroxy-4-oxobutanethioic S-acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89048839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).