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

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

(2R,3R)-3-hydroxy-2-[[2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid (PubChem CID 40825365) has the molecular formula C22H21NO8 and a molecular weight of 427.41 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-2-[[2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name	(2R,3R)-3-hydroxy-2-[[2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
PubChem CID	40825365
Molecular Formula	C22H21NO8
Molecular Weight	427.41 g/mol
Exact Mass	427.13
IUPAC Name	(2R,3R)-3-hydroxy-2-[[2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
SMILES	COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)[C@@H](C)O)ccc3C2=O)cc1
InChI	InChI=1S/C22H21NO8/c1-12(24)20(22(27)28)23-19(25)11-30-15-7-8-16-17(10-15)31-18(21(16)26)9-13-3-5-14(29-2)6-4-13/h3-10,12,20,24H,11H2,1-2H3,(H,23,25)(H,27,28)/b18-9-/t12-,20-/m1/s1
InChIKey	YSZJKTQRCNOGKF-APZMTDQGSA-N
XLogP	1.64
TPSA	131.39 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.41
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-hydroxy-2-[[2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid?

The IUPAC name of (2R,3R)-3-hydroxy-2-[[2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid (CID 40825365) is (2R,3R)-3-hydroxy-2-[[2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid.

What is the SMILES notation for (2R,3R)-3-hydroxy-2-[[2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid?

The canonical SMILES for (2R,3R)-3-hydroxy-2-[[2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid is COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)[C@@H](C)O)ccc3C2=O)cc1.

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

The InChIKey is YSZJKTQRCNOGKF-APZMTDQGSA-N. The full InChI is InChI=1S/C22H21NO8/c1-12(24)20(22(27)28)23-19(25)11-30-15-7-8-16-17(10-15)31-18(21(16)26)9-13-3-5-14(29-2)6-4-13/h3-10,12,20,24H,11H2,1-2H3,(H,23,25)(H,27,28)/b18-9-/t12-,20-/m1/s1.

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

(2R,3R)-3-hydroxy-2-[[2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid has a molecular weight of 427.41 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-hydroxy-2-[[2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid is sourced from PubChem (CID 40825365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).