3-[[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-ethylpentanoic acid

C17H18F2N2O4 — CID 122108216

IUPAC3-[[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)c1coc(-c2c(F)cccc2F)n1
InChIInChI=1S/C17H18F2N2O4/c1-3-17(4-2,8-13(22)23)21-15(24)12-9-25-16(20-12)14-10(18)6-5-7-11(14)19/h5-7,9H,3-4,8H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyAYQKAIXOTVGHJY-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.38
Rot. Bonds7

About 3-[[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-ethylpentanoic acid

3-[[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-ethylpentanoic acid (PubChem CID 122108216) has the molecular formula C17H18F2N2O4 and a molecular weight of 352.34 g/mol. Its IUPAC name is 3-[[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-ethylpentanoic acid.

Molecular Properties

Compound Name3-[[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-ethylpentanoic acid
PubChem CID122108216
Molecular FormulaC17H18F2N2O4
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name3-[[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)c1coc(-c2c(F)cccc2F)n1
InChIInChI=1S/C17H18F2N2O4/c1-3-17(4-2,8-13(22)23)21-15(24)12-9-25-16(20-12)14-10(18)6-5-7-11(14)19/h5-7,9H,3-4,8H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyAYQKAIXOTVGHJY-UHFFFAOYSA-N
XLogP3.38
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-ethylpentanoic acid?
The IUPAC name of 3-[[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-ethylpentanoic acid (CID 122108216) is 3-[[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-ethylpentanoic acid.
What is the SMILES notation for 3-[[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-ethylpentanoic acid?
The canonical SMILES for 3-[[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-ethylpentanoic acid is CCC(CC)(CC(=O)O)NC(=O)c1coc(-c2c(F)cccc2F)n1.
What is the InChIKey of 3-[[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-ethylpentanoic acid?
The InChIKey is AYQKAIXOTVGHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O4/c1-3-17(4-2,8-13(22)23)21-15(24)12-9-25-16(20-12)14-10(18)6-5-7-11(14)19/h5-7,9H,3-4,8H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 3-[[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-ethylpentanoic acid?
3-[[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-ethylpentanoic acid has a molecular weight of 352.34 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-ethylpentanoic acid is sourced from PubChem (CID 122108216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).