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

C24H25NO10 — CID 162960961

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

(2R,3S)-3-hydroxy-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid (PubChem CID 162960961) has the molecular formula C24H25NO10 and a molecular weight of 487.46 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-hydroxy-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
• PubChem CID: 162960961
• Molecular Formula: C24H25NO10
• Molecular Weight: 487.46 g/mol
• Exact Mass: 487.15
• IUPAC Name: (2R,3S)-3-hydroxy-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](C(=O)O)[C@H](C)O)ccc3C2=O)c(OC)c1OC
• InChI: InChI=1S/C24H25NO10/c1-12(26)20(24(29)30)25-19(27)11-34-14-6-7-15-17(10-14)35-18(21(15)28)9-13-5-8-16(31-2)23(33-4)22(13)32-3/h5-10,12,20,26H,11H2,1-4H3,(H,25,27)(H,29,30)/t12-,20+/m0/s1
• InChIKey: ATJLWONXKUAKEK-FKIZINRSSA-N
• XLogP: 1.66
• TPSA: 149.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.46
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
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,3S)-3-hydroxy-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid?

The IUPAC name of (2R,3S)-3-hydroxy-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid (CID 162960961) is (2R,3S)-3-hydroxy-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,3S)-3-hydroxy-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid?

The canonical SMILES for (2R,3S)-3-hydroxy-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](C(=O)O)[C@H](C)O)ccc3C2=O)c(OC)c1OC.

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

The InChIKey is ATJLWONXKUAKEK-FKIZINRSSA-N. The full InChI is InChI=1S/C24H25NO10/c1-12(26)20(24(29)30)25-19(27)11-34-14-6-7-15-17(10-14)35-18(21(15)28)9-13-5-8-16(31-2)23(33-4)22(13)32-3/h5-10,12,20,26H,11H2,1-4H3,(H,25,27)(H,29,30)/t12-,20+/m0/s1.

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

(2R,3S)-3-hydroxy-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid has a molecular weight of 487.46 g/mol, XLogP of 1.66, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-hydroxy-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid is sourced from PubChem (CID 162960961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).