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

C23H23NO9 — CID 163081665

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

(2R,3S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 163081665) has the molecular formula C23H23NO9 and a molecular weight of 457.44 g/mol. Its IUPAC name is (2R,3S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 163081665
• Molecular Formula: C23H23NO9
• Molecular Weight: 457.44 g/mol
• Exact Mass: 457.14
• IUPAC Name: (2R,3S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
• SMILES: COc1ccc(OC)c(C=C2Oc3cc(OCC(=O)N[C@@H](C(=O)O)[C@H](C)O)ccc3C2=O)c1
• InChI: InChI=1S/C23H23NO9/c1-12(25)21(23(28)29)24-20(26)11-32-15-4-6-16-18(10-15)33-19(22(16)27)9-13-8-14(30-2)5-7-17(13)31-3/h4-10,12,21,25H,11H2,1-3H3,(H,24,26)(H,28,29)/t12-,21+/m0/s1
• InChIKey: VDKXCDZBUZPRRR-LAJNKCICSA-N
• XLogP: 1.65
• TPSA: 140.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.44
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid (CID 163081665) is (2R,3S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid.

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

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

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

The InChIKey is VDKXCDZBUZPRRR-LAJNKCICSA-N. The full InChI is InChI=1S/C23H23NO9/c1-12(25)21(23(28)29)24-20(26)11-32-15-4-6-16-18(10-15)33-19(22(16)27)9-13-8-14(30-2)5-7-17(13)31-3/h4-10,12,21,25H,11H2,1-3H3,(H,24,26)(H,28,29)/t12-,21+/m0/s1.

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

(2R,3S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 457.44 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 163081665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).