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

C22H19NO9 — CID 162936462

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

(2R,3S)-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 162936462) has the molecular formula C22H19NO9 and a molecular weight of 441.39 g/mol. Its IUPAC name is (2R,3S)-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 162936462
• Molecular Formula: C22H19NO9
• Molecular Weight: 441.39 g/mol
• Exact Mass: 441.11
• IUPAC Name: (2R,3S)-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
• SMILES: C[C@H](O)[C@@H](NC(=O)COc1ccc2c(c1)OC(=Cc1ccc3c(c1)OCO3)C2=O)C(=O)O
• InChI: InChI=1S/C22H19NO9/c1-11(24)20(22(27)28)23-19(25)9-29-13-3-4-14-16(8-13)32-18(21(14)26)7-12-2-5-15-17(6-12)31-10-30-15/h2-8,11,20,24H,9-10H2,1H3,(H,23,25)(H,27,28)/t11-,20+/m0/s1
• InChIKey: VCHRWBRFSAXBJT-PRWKNARSSA-N
• XLogP: 1.36
• TPSA: 140.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.39
LogP ≤ 5	1.36
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-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2R,3S)-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid (CID 162936462) is (2R,3S)-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid.

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

The canonical SMILES for (2R,3S)-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid is C[C@H](O)[C@@H](NC(=O)COc1ccc2c(c1)OC(=Cc1ccc3c(c1)OCO3)C2=O)C(=O)O.

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

The InChIKey is VCHRWBRFSAXBJT-PRWKNARSSA-N. The full InChI is InChI=1S/C22H19NO9/c1-11(24)20(22(27)28)23-19(25)9-29-13-3-4-14-16(8-13)32-18(21(14)26)7-12-2-5-15-17(6-12)31-10-30-15/h2-8,11,20,24H,9-10H2,1H3,(H,23,25)(H,27,28)/t11-,20+/m0/s1.

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

(2R,3S)-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 441.39 g/mol, XLogP of 1.36, 7 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-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 162936462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).