4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethoxy]-4-oxobutanoyl]amino]-2-(2-methylpropoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C22H39NO13 — CID 162099207

About 4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethoxy]-4-oxobutanoyl]amino]-2-(2-methylpropoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethoxy]-4-oxobutanoyl]amino]-2-(2-methylpropoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 162099207) has the molecular formula C22H39NO13 and a molecular weight of 525.55 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethoxy]-4-oxobutanoyl]amino]-2-(2-methylpropoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethoxy]-4-oxobutanoyl]amino]-2-(2-methylpropoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 162099207
• Molecular Formula: C22H39NO13
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.24
• IUPAC Name: 4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethoxy]-4-oxobutanoyl]amino]-2-(2-methylpropoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: COCCOCCOC(=O)CCC(=O)NC1C(O)CC(OCC(C)C)(C(=O)O)OC1C(O)C(O)CO
• InChI: InChI=1S/C22H39NO13/c1-13(2)12-35-22(21(30)31)10-14(25)18(20(36-22)19(29)15(26)11-24)23-16(27)4-5-17(28)34-9-8-33-7-6-32-3/h13-15,18-20,24-26,29H,4-12H2,1-3H3,(H,23,27)(H,30,31)
• InChIKey: ZEQSDQRNFORYKY-UHFFFAOYSA-N
• XLogP: -2.22
• TPSA: 210.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	-2.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethoxy]-4-oxobutanoyl]amino]-2-(2-methylpropoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of 4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethoxy]-4-oxobutanoyl]amino]-2-(2-methylpropoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 162099207) is 4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethoxy]-4-oxobutanoyl]amino]-2-(2-methylpropoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for 4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethoxy]-4-oxobutanoyl]amino]-2-(2-methylpropoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for 4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethoxy]-4-oxobutanoyl]amino]-2-(2-methylpropoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is COCCOCCOC(=O)CCC(=O)NC1C(O)CC(OCC(C)C)(C(=O)O)OC1C(O)C(O)CO.

What is the InChIKey of 4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethoxy]-4-oxobutanoyl]amino]-2-(2-methylpropoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is ZEQSDQRNFORYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO13/c1-13(2)12-35-22(21(30)31)10-14(25)18(20(36-22)19(29)15(26)11-24)23-16(27)4-5-17(28)34-9-8-33-7-6-32-3/h13-15,18-20,24-26,29H,4-12H2,1-3H3,(H,23,27)(H,30,31).

What are the key properties of 4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethoxy]-4-oxobutanoyl]amino]-2-(2-methylpropoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethoxy]-4-oxobutanoyl]amino]-2-(2-methylpropoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 525.55 g/mol, XLogP of -2.22, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethoxy]-4-oxobutanoyl]amino]-2-(2-methylpropoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 162099207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).