2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid

C20H21F2NO4 — CID 120524919

IUPAC2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)Cc2c(F)cccc2F)C(=O)O)cc1
InChIInChI=1S/C20H21F2NO4/c1-2-27-15-8-6-13(7-9-15)10-14(20(25)26)12-23-19(24)11-16-17(21)4-3-5-18(16)22/h3-9,14H,2,10-12H2,1H3,(H,23,24)(H,25,26)
InChIKeyAREMBTWNYYHUTD-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.97
Rot. Bonds9

About 2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid

2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid (PubChem CID 120524919) has the molecular formula C20H21F2NO4 and a molecular weight of 377.39 g/mol. Its IUPAC name is 2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
PubChem CID120524919
Molecular FormulaC20H21F2NO4
Molecular Weight377.39 g/mol
Exact Mass377.14
IUPAC Name2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)Cc2c(F)cccc2F)C(=O)O)cc1
InChIInChI=1S/C20H21F2NO4/c1-2-27-15-8-6-13(7-9-15)10-14(20(25)26)12-23-19(24)11-16-17(21)4-3-5-18(16)22/h3-9,14H,2,10-12H2,1H3,(H,23,24)(H,25,26)
InChIKeyAREMBTWNYYHUTD-UHFFFAOYSA-N
XLogP2.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-methoxyphenyl)acetyl]amino]propanoic acid
CID 119232164
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
2-benzyl-3-[[2-(4-ethoxyphenoxy)acetyl]amino]propanoic acid
CID 119233936
2-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232019
2-[(4-ethoxyphenyl)methyl]-3-[(2-quinolin-8-ylacetyl)amino]propanoic acid
CID 120524947
2-[(4-ethoxyphenyl)methyl]-3-(furan-2-carbonylamino)propanoic acid
CID 119232251
2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
CID 119231907
2-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119231915
2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232112
2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid
CID 119232009
2-[(4-ethoxyphenyl)methyl]-3-[(2-indol-1-ylacetyl)amino]propanoic acid
CID 119232177

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
The IUPAC name of 2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid (CID 120524919) is 2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid is CCOc1ccc(CC(CNC(=O)Cc2c(F)cccc2F)C(=O)O)cc1.
What is the InChIKey of 2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
The InChIKey is AREMBTWNYYHUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO4/c1-2-27-15-8-6-13(7-9-15)10-14(20(25)26)12-23-19(24)11-16-17(21)4-3-5-18(16)22/h3-9,14H,2,10-12H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid has a molecular weight of 377.39 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 120524919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).