2-[(4-ethoxyphenyl)methyl]-3-[(2-quinolin-8-ylacetyl)amino]propanoic acid

C23H24N2O4 — CID 120524947

IUPAC2-[(4-ethoxyphenyl)methyl]-3-[(2-quinolin-8-ylacetyl)amino]propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)Cc2cccc3cccnc23)C(=O)O)cc1
InChIInChI=1S/C23H24N2O4/c1-2-29-20-10-8-16(9-11-20)13-19(23(27)28)15-25-21(26)14-18-6-3-5-17-7-4-12-24-22(17)18/h3-12,19H,2,13-15H2,1H3,(H,25,26)(H,27,28)
InChIKeyQOEWXLWWHVQULG-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.24
Rot. Bonds9

About 2-[(4-ethoxyphenyl)methyl]-3-[(2-quinolin-8-ylacetyl)amino]propanoic acid

2-[(4-ethoxyphenyl)methyl]-3-[(2-quinolin-8-ylacetyl)amino]propanoic acid (PubChem CID 120524947) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-3-[(2-quinolin-8-ylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-3-[(2-quinolin-8-ylacetyl)amino]propanoic acid
PubChem CID120524947
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name2-[(4-ethoxyphenyl)methyl]-3-[(2-quinolin-8-ylacetyl)amino]propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)Cc2cccc3cccnc23)C(=O)O)cc1
InChIInChI=1S/C23H24N2O4/c1-2-29-20-10-8-16(9-11-20)13-19(23(27)28)15-25-21(26)14-18-6-3-5-17-7-4-12-24-22(17)18/h3-12,19H,2,13-15H2,1H3,(H,25,26)(H,27,28)
InChIKeyQOEWXLWWHVQULG-UHFFFAOYSA-N
XLogP3.24
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119232164
2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 120524919
2-[(4-ethoxyphenyl)methyl]-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 119232217
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
2-benzyl-3-[[2-(4-ethoxyphenoxy)acetyl]amino]propanoic acid
CID 119233936
2-[(4-ethoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 120524880
2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
CID 119231907
2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232019
methyl (2S)-4-methyl-2-[[(2-quinolin-8-ylacetyl)amino]methyl]pentanoate
CID 95981734
2-(4-ethoxyphenoxy)-N-(2-quinolin-8-ylethyl)acetamide
CID 18149201
2-[(4-ethoxyphenyl)methyl]-3-(furan-2-carbonylamino)propanoic acid
CID 119232251
2-[(4-ethoxyphenyl)methyl]-3-[(2-indol-1-ylacetyl)amino]propanoic acid
CID 119232177

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[(2-quinolin-8-ylacetyl)amino]propanoic acid?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[(2-quinolin-8-ylacetyl)amino]propanoic acid (CID 120524947) is 2-[(4-ethoxyphenyl)methyl]-3-[(2-quinolin-8-ylacetyl)amino]propanoic acid.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-3-[(2-quinolin-8-ylacetyl)amino]propanoic acid?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-3-[(2-quinolin-8-ylacetyl)amino]propanoic acid is CCOc1ccc(CC(CNC(=O)Cc2cccc3cccnc23)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-3-[(2-quinolin-8-ylacetyl)amino]propanoic acid?
The InChIKey is QOEWXLWWHVQULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-2-29-20-10-8-16(9-11-20)13-19(23(27)28)15-25-21(26)14-18-6-3-5-17-7-4-12-24-22(17)18/h3-12,19H,2,13-15H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-3-[(2-quinolin-8-ylacetyl)amino]propanoic acid?
2-[(4-ethoxyphenyl)methyl]-3-[(2-quinolin-8-ylacetyl)amino]propanoic acid has a molecular weight of 392.46 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-3-[(2-quinolin-8-ylacetyl)amino]propanoic acid is sourced from PubChem (CID 120524947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).