(2S,3R)-2-[[2-[[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylpentanoic acid

C25H27NO8 — CID 40915428

About (2S,3R)-2-[[2-[[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylpentanoic acid

(2S,3R)-2-[[2-[[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylpentanoic acid (PubChem CID 40915428) has the molecular formula C25H27NO8 and a molecular weight of 469.49 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[2-[[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylpentanoic acid
• PubChem CID: 40915428
• Molecular Formula: C25H27NO8
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.17
• IUPAC Name: (2S,3R)-2-[[2-[[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C/c1ccc(OC)cc1OC)C2=O)C(=O)O
• InChI: InChI=1S/C25H27NO8/c1-5-14(2)23(25(29)30)26-22(27)13-33-17-8-9-18-20(12-17)34-21(24(18)28)10-15-6-7-16(31-3)11-19(15)32-4/h6-12,14,23H,5,13H2,1-4H3,(H,26,27)(H,29,30)/b21-10+/t14-,23+/m1/s1
• InChIKey: MCSGEOJHJVWQGI-BSOGEXCUSA-N
• XLogP: 3.31
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	3.31
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,3R)-2-[[2-[[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3R)-2-[[2-[[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylpentanoic acid (CID 40915428) is (2S,3R)-2-[[2-[[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3R)-2-[[2-[[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3R)-2-[[2-[[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C/c1ccc(OC)cc1OC)C2=O)C(=O)O.

What is the InChIKey of (2S,3R)-2-[[2-[[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylpentanoic acid?

The InChIKey is MCSGEOJHJVWQGI-BSOGEXCUSA-N. The full InChI is InChI=1S/C25H27NO8/c1-5-14(2)23(25(29)30)26-22(27)13-33-17-8-9-18-20(12-17)34-21(24(18)28)10-15-6-7-16(31-3)11-19(15)32-4/h6-12,14,23H,5,13H2,1-4H3,(H,26,27)(H,29,30)/b21-10+/t14-,23+/m1/s1.

What are the key properties of (2S,3R)-2-[[2-[[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylpentanoic acid?

(2S,3R)-2-[[2-[[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 469.49 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[2-[[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 40915428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).