2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid

C19H23NO5 — CID 119232112

IUPAC2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)c2oc(C)cc2C)C(=O)O)cc1
InChIInChI=1S/C19H23NO5/c1-4-24-16-7-5-14(6-8-16)10-15(19(22)23)11-20-18(21)17-12(2)9-13(3)25-17/h5-9,15H,4,10-11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyPRBNBHXPDYNSKL-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.97
Rot. Bonds8

About 2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid

2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid (PubChem CID 119232112) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
PubChem CID119232112
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)c2oc(C)cc2C)C(=O)O)cc1
InChIInChI=1S/C19H23NO5/c1-4-24-16-7-5-14(6-8-16)10-15(19(22)23)11-20-18(21)17-12(2)9-13(3)25-17/h5-9,15H,4,10-11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyPRBNBHXPDYNSKL-UHFFFAOYSA-N
XLogP2.97
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid
CID 119232009
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
2-[(4-ethoxyphenyl)methyl]-3-(furan-2-carbonylamino)propanoic acid
CID 119232251
2-[[(4-acetylthiophene-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232308
2-[(4-ethoxyphenyl)methyl]-3-[(2-methyl-4-nitrobenzoyl)amino]propanoic acid
CID 119232306
2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
CID 119231907
2-[(4-ethoxyphenyl)methyl]-3-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]propanoic acid
CID 119232157
2-[(4-ethoxyphenyl)methyl]-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 119232040
2-[(4-ethoxyphenyl)methyl]-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid
CID 120524941
2-[(4-ethoxyphenyl)methyl]-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 119232217
2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid
CID 120524925
2-[(4-ethoxyphenyl)methyl]-3-[(6-methoxypyridazine-3-carbonyl)amino]propanoic acid
CID 119232158

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
The IUPAC name of 2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid (CID 119232112) is 2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid is CCOc1ccc(CC(CNC(=O)c2oc(C)cc2C)C(=O)O)cc1.
What is the InChIKey of 2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
The InChIKey is PRBNBHXPDYNSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-4-24-16-7-5-14(6-8-16)10-15(19(22)23)11-20-18(21)17-12(2)9-13(3)25-17/h5-9,15H,4,10-11H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid?
2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid has a molecular weight of 345.40 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dimethylfuran-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 119232112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).