3-[2-[2-[2-[2-[2-[3-methylbutanoyl-(1-propylpiperidin-4-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C26H50N2O8 — CID 171508116

IUPAC3-[2-[2-[2-[2-[2-[3-methylbutanoyl-(1-propylpiperidin-4-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCCN1CCC(N(CCOCCOCCOCCOCCOCCC(=O)O)C(=O)CC(C)C)CC1
InChIInChI=1S/C26H50N2O8/c1-4-8-27-9-5-24(6-10-27)28(25(29)22-23(2)3)11-13-33-15-17-35-19-21-36-20-18-34-16-14-32-12-7-26(30)31/h23-24H,4-22H2,1-3H3,(H,30,31)
InChIKeySBSJFPPHUVMZDN-UHFFFAOYSA-N
MW518.69 g/mol
LogP2.29
Rot. Bonds23

About 3-[2-[2-[2-[2-[2-[3-methylbutanoyl-(1-propylpiperidin-4-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[3-methylbutanoyl-(1-propylpiperidin-4-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 171508116) has the molecular formula C26H50N2O8 and a molecular weight of 518.69 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[3-methylbutanoyl-(1-propylpiperidin-4-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[3-methylbutanoyl-(1-propylpiperidin-4-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID171508116
Molecular FormulaC26H50N2O8
Molecular Weight518.69 g/mol
Exact Mass518.36
IUPAC Name3-[2-[2-[2-[2-[2-[3-methylbutanoyl-(1-propylpiperidin-4-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCCN1CCC(N(CCOCCOCCOCCOCCOCCC(=O)O)C(=O)CC(C)C)CC1
InChIInChI=1S/C26H50N2O8/c1-4-8-27-9-5-24(6-10-27)28(25(29)22-23(2)3)11-13-33-15-17-35-19-21-36-20-18-34-16-14-32-12-7-26(30)31/h23-24H,4-22H2,1-3H3,(H,30,31)
InChIKeySBSJFPPHUVMZDN-UHFFFAOYSA-N
XLogP2.29
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 52.29
H-Bond Donors ≤ 51
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-[2-[3-methylbutanoyl-(1-propylpiperidin-4-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[3-methylbutanoyl-(1-propylpiperidin-4-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 171508116) is 3-[2-[2-[2-[2-[2-[3-methylbutanoyl-(1-propylpiperidin-4-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[3-methylbutanoyl-(1-propylpiperidin-4-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[3-methylbutanoyl-(1-propylpiperidin-4-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CCCN1CCC(N(CCOCCOCCOCCOCCOCCC(=O)O)C(=O)CC(C)C)CC1.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[3-methylbutanoyl-(1-propylpiperidin-4-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is SBSJFPPHUVMZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N2O8/c1-4-8-27-9-5-24(6-10-27)28(25(29)22-23(2)3)11-13-33-15-17-35-19-21-36-20-18-34-16-14-32-12-7-26(30)31/h23-24H,4-22H2,1-3H3,(H,30,31).
What are the key properties of 3-[2-[2-[2-[2-[2-[3-methylbutanoyl-(1-propylpiperidin-4-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[3-methylbutanoyl-(1-propylpiperidin-4-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 518.69 g/mol, XLogP of 2.29, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[3-methylbutanoyl-(1-propylpiperidin-4-yl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 171508116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).