3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid

C22H23NO6 — CID 70652439

IUPAC3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCCc1ccc(COCC(NC(=O)c2cc3cc(OC)ccc3o2)C(=O)O)cc1
InChIInChI=1S/C22H23NO6/c1-3-14-4-6-15(7-5-14)12-28-13-18(22(25)26)23-21(24)20-11-16-10-17(27-2)8-9-19(16)29-20/h4-11,18H,3,12-13H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyYPFFKMBIMSOYRI-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.40
Rot. Bonds9

About 3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid

3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (PubChem CID 70652439) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
PubChem CID70652439
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCCc1ccc(COCC(NC(=O)c2cc3cc(OC)ccc3o2)C(=O)O)cc1
InChIInChI=1S/C22H23NO6/c1-3-14-4-6-15(7-5-14)12-28-13-18(22(25)26)23-21(24)20-11-16-10-17(27-2)8-9-19(16)29-20/h4-11,18H,3,12-13H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyYPFFKMBIMSOYRI-UHFFFAOYSA-N
XLogP3.40
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651258
3-[(3-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651354
N-[(2S)-1-[(4-ethylphenyl)methoxy]-3-oxopropan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide
CID 88875486
3-[(3-ethoxyphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651372
3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651997
(2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652438
2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 70651710
2-[(5-cyano-1-benzofuran-2-carbonyl)amino]-3-phenylmethoxypropanoic acid
CID 56596693
3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651715
3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid
CID 70651777
(2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 70651836
(2S)-3-[4-(3-carbamoylphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652418

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (CID 70652439) is 3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is CCc1ccc(COCC(NC(=O)c2cc3cc(OC)ccc3o2)C(=O)O)cc1.
What is the InChIKey of 3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The InChIKey is YPFFKMBIMSOYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-3-14-4-6-15(7-5-14)12-28-13-18(22(25)26)23-21(24)20-11-16-10-17(27-2)8-9-19(16)29-20/h4-11,18H,3,12-13H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid has a molecular weight of 397.43 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 70652439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).