(2R)-4-methylsulfanyl-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid

C25H27NO9S — CID 71963962

About (2R)-4-methylsulfanyl-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid

(2R)-4-methylsulfanyl-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid (PubChem CID 71963962) has the molecular formula C25H27NO9S and a molecular weight of 517.56 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2R)-4-methylsulfanyl-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
• PubChem CID: 71963962
• Molecular Formula: C25H27NO9S
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.14
• IUPAC Name: (2R)-4-methylsulfanyl-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
• SMILES: COc1ccc(C=C2Oc3cc(OCC(=O)N[C@H](CCSC)C(=O)O)ccc3C2=O)c(OC)c1OC
• InChI: InChI=1S/C25H27NO9S/c1-31-18-8-5-14(23(32-2)24(18)33-3)11-20-22(28)16-7-6-15(12-19(16)35-20)34-13-21(27)26-17(25(29)30)9-10-36-4/h5-8,11-12,17H,9-10,13H2,1-4H3,(H,26,27)(H,29,30)/t17-/m1/s1
• InChIKey: QCGRWVGVWHWXGQ-QGZVFWFLSA-N
• XLogP: 3.03
• TPSA: 129.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid?

The IUPAC name of (2R)-4-methylsulfanyl-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid (CID 71963962) is (2R)-4-methylsulfanyl-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid.

What is the SMILES notation for (2R)-4-methylsulfanyl-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid?

The canonical SMILES for (2R)-4-methylsulfanyl-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid is COc1ccc(C=C2Oc3cc(OCC(=O)N[C@H](CCSC)C(=O)O)ccc3C2=O)c(OC)c1OC.

What is the InChIKey of (2R)-4-methylsulfanyl-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid?

The InChIKey is QCGRWVGVWHWXGQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27NO9S/c1-31-18-8-5-14(23(32-2)24(18)33-3)11-20-22(28)16-7-6-15(12-19(16)35-20)34-13-21(27)26-17(25(29)30)9-10-36-4/h5-8,11-12,17H,9-10,13H2,1-4H3,(H,26,27)(H,29,30)/t17-/m1/s1.

What are the key properties of (2R)-4-methylsulfanyl-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid?

(2R)-4-methylsulfanyl-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid has a molecular weight of 517.56 g/mol, XLogP of 3.03, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-methylsulfanyl-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid is sourced from PubChem (CID 71963962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).