(2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid

C24H25NO8 — CID 71966758

About (2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid (PubChem CID 71966758) has the molecular formula C24H25NO8 and a molecular weight of 455.46 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid
• PubChem CID: 71966758
• Molecular Formula: C24H25NO8
• Molecular Weight: 455.46 g/mol
• Exact Mass: 455.16
• IUPAC Name: (2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid
• SMILES: COc1ccc(OC)c(C=C2Oc3cc(OCC(=O)N[C@H](C(=O)O)C(C)C)ccc3C2=O)c1
• InChI: InChI=1S/C24H25NO8/c1-13(2)22(24(28)29)25-21(26)12-32-16-5-7-17-19(11-16)33-20(23(17)27)10-14-9-15(30-3)6-8-18(14)31-4/h5-11,13,22H,12H2,1-4H3,(H,25,26)(H,28,29)/t22-/m0/s1
• InChIKey: LPBMSRNBXFWFNE-QFIPXVFZSA-N
• XLogP: 2.92
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.46
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid (CID 71966758) is (2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid is COc1ccc(OC)c(C=C2Oc3cc(OCC(=O)N[C@H](C(=O)O)C(C)C)ccc3C2=O)c1.

What is the InChIKey of (2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid?

The InChIKey is LPBMSRNBXFWFNE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25NO8/c1-13(2)22(24(28)29)25-21(26)12-32-16-5-7-17-19(11-16)33-20(23(17)27)10-14-9-15(30-3)6-8-18(14)31-4/h5-11,13,22H,12H2,1-4H3,(H,25,26)(H,28,29)/t22-/m0/s1.

What are the key properties of (2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid?

(2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 455.46 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 71966758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).