(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid

C20H20FN3O8 — CID 53242075

About (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid

(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid (PubChem CID 53242075) has the molecular formula C20H20FN3O8 and a molecular weight of 449.39 g/mol. Its IUPAC name is (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid
• PubChem CID: 53242075
• Molecular Formula: C20H20FN3O8
• Molecular Weight: 449.39 g/mol
• Exact Mass: 449.12
• IUPAC Name: (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid
• SMILES: [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)N[C@H](CC(=O)O)C(=O)O)o2)c(F)c1
• InChI: InChI=1S/C20H20FN3O8/c1-9(18(27)24-13(19(28)29)8-16(25)26)6-11-3-5-15(31-11)20(30)32-14-4-2-10(17(22)23)7-12(14)21/h2-5,7,9,13H,6,8H2,1H3,(H3,22,23)(H,24,27)(H,25,26)(H,28,29)/t9?,13-/m1/s1
• InChIKey: DNYIAXWWSUGOGI-WCRCJTMVSA-N
• XLogP: 1.14
• TPSA: 193.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.39
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid?

The IUPAC name of (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid (CID 53242075) is (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid.

What is the SMILES notation for (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid?

The canonical SMILES for (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)N[C@H](CC(=O)O)C(=O)O)o2)c(F)c1.

What is the InChIKey of (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid?

The InChIKey is DNYIAXWWSUGOGI-WCRCJTMVSA-N. The full InChI is InChI=1S/C20H20FN3O8/c1-9(18(27)24-13(19(28)29)8-16(25)26)6-11-3-5-15(31-11)20(30)32-14-4-2-10(17(22)23)7-12(14)21/h2-5,7,9,13H,6,8H2,1H3,(H3,22,23)(H,24,27)(H,25,26)(H,28,29)/t9?,13-/m1/s1.

What are the key properties of (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid?

(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid has a molecular weight of 449.39 g/mol, XLogP of 1.14, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 53242075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).