3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoic acid

C24H45NO11 — CID 89315931

About 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoic acid

3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoic acid (PubChem CID 89315931) has the molecular formula C24H45NO11 and a molecular weight of 523.62 g/mol. Its IUPAC name is 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoic acid
• PubChem CID: 89315931
• Molecular Formula: C24H45NO11
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.30
• IUPAC Name: 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoic acid
• SMILES: CC(C)(C)OC(=O)CCOCC(COCCC(=O)O)(COCCC(=O)OC(C)(C)C)NCC(O)CO
• InChI: InChI=1S/C24H45NO11/c1-22(2,3)35-20(30)8-11-33-16-24(25-13-18(27)14-26,15-32-10-7-19(28)29)17-34-12-9-21(31)36-23(4,5)6/h18,25-27H,7-17H2,1-6H3,(H,28,29)
• InChIKey: VRQFQAGTOKMRAN-UHFFFAOYSA-N
• XLogP: 0.66
• TPSA: 170.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoic acid?

The IUPAC name of 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoic acid (CID 89315931) is 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoic acid.

What is the SMILES notation for 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoic acid?

The canonical SMILES for 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoic acid is CC(C)(C)OC(=O)CCOCC(COCCC(=O)O)(COCCC(=O)OC(C)(C)C)NCC(O)CO.

What is the InChIKey of 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoic acid?

The InChIKey is VRQFQAGTOKMRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO11/c1-22(2,3)35-20(30)8-11-33-16-24(25-13-18(27)14-26,15-32-10-7-19(28)29)17-34-12-9-21(31)36-23(4,5)6/h18,25-27H,7-17H2,1-6H3,(H,28,29).

What are the key properties of 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoic acid?

3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoic acid has a molecular weight of 523.62 g/mol, XLogP of 0.66, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoic acid is sourced from PubChem (CID 89315931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).