5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid

C17H19NO4 — CID 119246024

IUPAC5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid
SMILESCCc1ccc(CCC(=O)NCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C17H19NO4/c1-2-12-3-5-13(6-4-12)7-10-16(19)18-11-14-8-9-15(22-14)17(20)21/h3-6,8-9H,2,7,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyUTGTUEYAKNOYQA-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.79
Rot. Bonds7

About 5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid

5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid (PubChem CID 119246024) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid
PubChem CID119246024
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid
SMILESCCc1ccc(CCC(=O)NCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C17H19NO4/c1-2-12-3-5-13(6-4-12)7-10-16(19)18-11-14-8-9-15(22-14)17(20)21/h3-6,8-9H,2,7,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyUTGTUEYAKNOYQA-UHFFFAOYSA-N
XLogP2.79
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[3-[4-(trifluoromethoxy)phenyl]propanoylamino]methyl]furan-2-carboxylic acid
CID 119246153
5-[[[4-oxo-4-(propylamino)butanoyl]amino]methyl]furan-2-carboxylic acid
CID 119246000
5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-2-carboxylic acid
CID 119245690
5-[(3-propan-2-yloxypropanoylamino)methyl]furan-2-carboxylic acid
CID 119245773
5-[[[4-(2-carboxyethyl)benzoyl]amino]methyl]furan-2-carboxylic acid
CID 57162604
5-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]furan-2-carboxylic acid
CID 79021920
5-[[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]methyl]furan-2-carboxylic acid
CID 120527270
4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid
CID 75469101
5-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]-N-methylfuran-2-carboxamide
CID 50949888
5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]furan-2-carboxylic acid
CID 119245670
3-(4-ethylphenyl)-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 110784514
5-[[[2-(3-methylphenyl)acetyl]amino]methyl]furan-2-carboxylic acid
CID 75356368

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid (CID 119246024) is 5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid is CCc1ccc(CCC(=O)NCc2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid?
The InChIKey is UTGTUEYAKNOYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-2-12-3-5-13(6-4-12)7-10-16(19)18-11-14-8-9-15(22-14)17(20)21/h3-6,8-9H,2,7,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid?
5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 119246024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).