2-[4-[(5-tert-butyl-4-oxo-1H-quinoline-3-carbonyl)amino]-2-hydroxyphenyl]-2-methylpropanoic acid

C24H26N2O5 — CID 87098910

IUPAC2-[4-[(5-tert-butyl-4-oxo-1H-quinoline-3-carbonyl)amino]-2-hydroxyphenyl]-2-methylpropanoic acid
SMILESCC(C)(C)c1cccc2[nH]cc(C(=O)Nc3ccc(C(C)(C)C(=O)O)c(O)c3)c(=O)c12
InChIInChI=1S/C24H26N2O5/c1-23(2,3)16-7-6-8-17-19(16)20(28)14(12-25-17)21(29)26-13-9-10-15(18(27)11-13)24(4,5)22(30)31/h6-12,27H,1-5H3,(H,25,28)(H,26,29)(H,30,31)
InChIKeyIPAJSBCXWTXLTE-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.15
Rot. Bonds4

About 2-[4-[(5-tert-butyl-4-oxo-1H-quinoline-3-carbonyl)amino]-2-hydroxyphenyl]-2-methylpropanoic acid

2-[4-[(5-tert-butyl-4-oxo-1H-quinoline-3-carbonyl)amino]-2-hydroxyphenyl]-2-methylpropanoic acid (PubChem CID 87098910) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[4-[(5-tert-butyl-4-oxo-1H-quinoline-3-carbonyl)amino]-2-hydroxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(5-tert-butyl-4-oxo-1H-quinoline-3-carbonyl)amino]-2-hydroxyphenyl]-2-methylpropanoic acid
PubChem CID87098910
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name2-[4-[(5-tert-butyl-4-oxo-1H-quinoline-3-carbonyl)amino]-2-hydroxyphenyl]-2-methylpropanoic acid
SMILESCC(C)(C)c1cccc2[nH]cc(C(=O)Nc3ccc(C(C)(C)C(=O)O)c(O)c3)c(=O)c12
InChIInChI=1S/C24H26N2O5/c1-23(2,3)16-7-6-8-17-19(16)20(28)14(12-25-17)21(29)26-13-9-10-15(18(27)11-13)24(4,5)22(30)31/h6-12,27H,1-5H3,(H,25,28)(H,26,29)(H,30,31)
InChIKeyIPAJSBCXWTXLTE-UHFFFAOYSA-N
XLogP4.15
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-tert-butyl-4-oxo-1H-quinoline-3-carbonyl)amino]-2-hydroxyphenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(5-tert-butyl-4-oxo-1H-quinoline-3-carbonyl)amino]-2-hydroxyphenyl]-2-methylpropanoic acid (CID 87098910) is 2-[4-[(5-tert-butyl-4-oxo-1H-quinoline-3-carbonyl)amino]-2-hydroxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(5-tert-butyl-4-oxo-1H-quinoline-3-carbonyl)amino]-2-hydroxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(5-tert-butyl-4-oxo-1H-quinoline-3-carbonyl)amino]-2-hydroxyphenyl]-2-methylpropanoic acid is CC(C)(C)c1cccc2[nH]cc(C(=O)Nc3ccc(C(C)(C)C(=O)O)c(O)c3)c(=O)c12.
What is the InChIKey of 2-[4-[(5-tert-butyl-4-oxo-1H-quinoline-3-carbonyl)amino]-2-hydroxyphenyl]-2-methylpropanoic acid?
The InChIKey is IPAJSBCXWTXLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-23(2,3)16-7-6-8-17-19(16)20(28)14(12-25-17)21(29)26-13-9-10-15(18(27)11-13)24(4,5)22(30)31/h6-12,27H,1-5H3,(H,25,28)(H,26,29)(H,30,31).
What are the key properties of 2-[4-[(5-tert-butyl-4-oxo-1H-quinoline-3-carbonyl)amino]-2-hydroxyphenyl]-2-methylpropanoic acid?
2-[4-[(5-tert-butyl-4-oxo-1H-quinoline-3-carbonyl)amino]-2-hydroxyphenyl]-2-methylpropanoic acid has a molecular weight of 422.48 g/mol, XLogP of 4.15, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-tert-butyl-4-oxo-1H-quinoline-3-carbonyl)amino]-2-hydroxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 87098910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).