2-[(4-ethoxyphenyl)methyl]-3-[(2-indol-1-ylacetyl)amino]propanoic acid

C22H24N2O4 — CID 119232177

IUPAC2-[(4-ethoxyphenyl)methyl]-3-[(2-indol-1-ylacetyl)amino]propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)Cn2ccc3ccccc32)C(=O)O)cc1
InChIInChI=1S/C22H24N2O4/c1-2-28-19-9-7-16(8-10-19)13-18(22(26)27)14-23-21(25)15-24-12-11-17-5-3-4-6-20(17)24/h3-12,18H,2,13-15H2,1H3,(H,23,25)(H,26,27)
InChIKeyBFEFYEFUOGXRKP-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.10
Rot. Bonds9

About 2-[(4-ethoxyphenyl)methyl]-3-[(2-indol-1-ylacetyl)amino]propanoic acid

2-[(4-ethoxyphenyl)methyl]-3-[(2-indol-1-ylacetyl)amino]propanoic acid (PubChem CID 119232177) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-3-[(2-indol-1-ylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-3-[(2-indol-1-ylacetyl)amino]propanoic acid
PubChem CID119232177
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-[(4-ethoxyphenyl)methyl]-3-[(2-indol-1-ylacetyl)amino]propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)Cn2ccc3ccccc32)C(=O)O)cc1
InChIInChI=1S/C22H24N2O4/c1-2-28-19-9-7-16(8-10-19)13-18(22(26)27)14-23-21(25)15-24-12-11-17-5-3-4-6-20(17)24/h3-12,18H,2,13-15H2,1H3,(H,23,25)(H,26,27)
InChIKeyBFEFYEFUOGXRKP-UHFFFAOYSA-N
XLogP3.10
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-ethoxyphenyl)methyl]-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 119232217
2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]propanoic acid
CID 119232018
2-benzyl-3-[[2-(4-ethoxyphenoxy)acetyl]amino]propanoic acid
CID 119233936
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
2-(4-ethoxyphenyl)-N-(2-indol-1-ylethyl)acetamide
CID 5244033
2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119232164
2-[(4-ethoxyphenyl)methyl]-3-(pyrazolo[1,5-a]pyridine-3-carbonylamino)propanoic acid
CID 119231994
2-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119231915
2-[(4-ethoxyphenyl)methyl]-3-[(2-quinolin-8-ylacetyl)amino]propanoic acid
CID 120524947
2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 120524919
2-indol-1-yl-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110702432
2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
CID 119231907

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[(2-indol-1-ylacetyl)amino]propanoic acid?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[(2-indol-1-ylacetyl)amino]propanoic acid (CID 119232177) is 2-[(4-ethoxyphenyl)methyl]-3-[(2-indol-1-ylacetyl)amino]propanoic acid.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-3-[(2-indol-1-ylacetyl)amino]propanoic acid?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-3-[(2-indol-1-ylacetyl)amino]propanoic acid is CCOc1ccc(CC(CNC(=O)Cn2ccc3ccccc32)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-3-[(2-indol-1-ylacetyl)amino]propanoic acid?
The InChIKey is BFEFYEFUOGXRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-2-28-19-9-7-16(8-10-19)13-18(22(26)27)14-23-21(25)15-24-12-11-17-5-3-4-6-20(17)24/h3-12,18H,2,13-15H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-3-[(2-indol-1-ylacetyl)amino]propanoic acid?
2-[(4-ethoxyphenyl)methyl]-3-[(2-indol-1-ylacetyl)amino]propanoic acid has a molecular weight of 380.44 g/mol, XLogP of 3.10, 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-indol-1-ylacetyl)amino]propanoic acid is sourced from PubChem (CID 119232177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).