4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid

C15H21NO4 — CID 45311911

IUPAC4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
SMILESCCC(CC)NC(=O)COc1cc(C(=O)O)ccc1C
InChIInChI=1S/C15H21NO4/c1-4-12(5-2)16-14(17)9-20-13-8-11(15(18)19)7-6-10(13)3/h6-8,12H,4-5,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyINRSJAFZGHSSDL-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.38
Rot. Bonds7

About 4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid

4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid (PubChem CID 45311911) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
PubChem CID45311911
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
SMILESCCC(CC)NC(=O)COc1cc(C(=O)O)ccc1C
InChIInChI=1S/C15H21NO4/c1-4-12(5-2)16-14(17)9-20-13-8-11(15(18)19)7-6-10(13)3/h6-8,12H,4-5,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyINRSJAFZGHSSDL-UHFFFAOYSA-N
XLogP2.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-carbamothioyl-2-methylphenoxy)-N-pentan-3-ylacetamide
CID 107656503
3-bromo-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 45447500
2-(5-amino-2-methylphenoxy)-N-pentan-3-ylacetamide
CID 54957007
3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid
CID 60702563
4-methyl-3-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 60703784
3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60702407
2-methyl-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 107671138
2-(4-chloro-2-methylphenoxy)-N-pentan-3-ylacetamide
CID 112779196
4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid
CID 60698853
3-methyl-4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoic acid
CID 107673863
4-amino-3-[2-(butan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 43379904
2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 82826951

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid?
The IUPAC name of 4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid (CID 45311911) is 4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid.
What is the SMILES notation for 4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid?
The canonical SMILES for 4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid is CCC(CC)NC(=O)COc1cc(C(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid?
The InChIKey is INRSJAFZGHSSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-12(5-2)16-14(17)9-20-13-8-11(15(18)19)7-6-10(13)3/h6-8,12H,4-5,9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid?
4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid is sourced from PubChem (CID 45311911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).