3-[3-[2-(butylamino)-2-oxoethoxy]-2-oxo-1-pyridinyl]propanoic acid

C14H20N2O5 — CID 82056145

IUPAC3-[3-[2-(butylamino)-2-oxoethoxy]-2-oxo-1-pyridinyl]propanoic acid
SMILESCCCCNC(=O)COc1cccn(CCC(=O)O)c1=O
InChIInChI=1S/C14H20N2O5/c1-2-3-7-15-12(17)10-21-11-5-4-8-16(14(11)20)9-6-13(18)19/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,15,17)(H,18,19)
InChIKeySBYARHWHORDBFH-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.62
Rot. Bonds9

About 3-[3-[2-(butylamino)-2-oxoethoxy]-2-oxo-1-pyridinyl]propanoic acid

3-[3-[2-(butylamino)-2-oxoethoxy]-2-oxo-1-pyridinyl]propanoic acid (PubChem CID 82056145) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-[3-[2-(butylamino)-2-oxoethoxy]-2-oxo-1-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(butylamino)-2-oxoethoxy]-2-oxo-1-pyridinyl]propanoic acid
PubChem CID82056145
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name3-[3-[2-(butylamino)-2-oxoethoxy]-2-oxo-1-pyridinyl]propanoic acid
SMILESCCCCNC(=O)COc1cccn(CCC(=O)O)c1=O
InChIInChI=1S/C14H20N2O5/c1-2-3-7-15-12(17)10-21-11-5-4-8-16(14(11)20)9-6-13(18)19/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,15,17)(H,18,19)
InChIKeySBYARHWHORDBFH-UHFFFAOYSA-N
XLogP0.62
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[2-(butylamino)-2-oxoethoxy]-2-oxo-1-pyridinyl]propanoic acid?
The IUPAC name of 3-[3-[2-(butylamino)-2-oxoethoxy]-2-oxo-1-pyridinyl]propanoic acid (CID 82056145) is 3-[3-[2-(butylamino)-2-oxoethoxy]-2-oxo-1-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(butylamino)-2-oxoethoxy]-2-oxo-1-pyridinyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(butylamino)-2-oxoethoxy]-2-oxo-1-pyridinyl]propanoic acid is CCCCNC(=O)COc1cccn(CCC(=O)O)c1=O.
What is the InChIKey of 3-[3-[2-(butylamino)-2-oxoethoxy]-2-oxo-1-pyridinyl]propanoic acid?
The InChIKey is SBYARHWHORDBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-2-3-7-15-12(17)10-21-11-5-4-8-16(14(11)20)9-6-13(18)19/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[3-[2-(butylamino)-2-oxoethoxy]-2-oxo-1-pyridinyl]propanoic acid?
3-[3-[2-(butylamino)-2-oxoethoxy]-2-oxo-1-pyridinyl]propanoic acid has a molecular weight of 296.32 g/mol, XLogP of 0.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(butylamino)-2-oxoethoxy]-2-oxo-1-pyridinyl]propanoic acid is sourced from PubChem (CID 82056145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).