3-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C18H32N2O9 — CID 175290245

IUPAC3-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCOCCOCCOCC(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O9/c1-12(19-14(21)11-28-9-8-27-7-6-26-5)16(24)20-13(10-15(22)23)17(25)29-18(2,3)4/h12-13H,6-11H2,1-5H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyUJYUDAYZLGCGHK-UHFFFAOYSA-N
MW420.46 g/mol
LogP-0.53
Rot. Bonds14

About 3-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

3-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 175290245) has the molecular formula C18H32N2O9 and a molecular weight of 420.46 g/mol. Its IUPAC name is 3-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID175290245
Molecular FormulaC18H32N2O9
Molecular Weight420.46 g/mol
Exact Mass420.21
IUPAC Name3-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCOCCOCCOCC(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O9/c1-12(19-14(21)11-28-9-8-27-7-6-26-5)16(24)20-13(10-15(22)23)17(25)29-18(2,3)4/h12-13H,6-11H2,1-5H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyUJYUDAYZLGCGHK-UHFFFAOYSA-N
XLogP-0.53
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 3-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 175290245) is 3-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 3-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 3-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is COCCOCCOCC(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is UJYUDAYZLGCGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O9/c1-12(19-14(21)11-28-9-8-27-7-6-26-5)16(24)20-13(10-15(22)23)17(25)29-18(2,3)4/h12-13H,6-11H2,1-5H3,(H,19,21)(H,20,24)(H,22,23).
What are the key properties of 3-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
3-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 420.46 g/mol, XLogP of -0.53, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 175290245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).