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

C17H19NO4 — CID 118727460

IUPAC3-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2cc(C)oc2C)cc1
InChIInChI=1S/C17H19NO4/c1-10-4-6-13(7-5-10)15(9-16(19)20)18-17(21)14-8-11(2)22-12(14)3/h4-8,15H,9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyPUXSXDUFGWKOIY-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.15
Rot. Bonds5

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

3-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 118727460) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid
PubChem CID118727460
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name3-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2cc(C)oc2C)cc1
InChIInChI=1S/C17H19NO4/c1-10-4-6-13(7-5-10)15(9-16(19)20)18-17(21)14-8-11(2)22-12(14)3/h4-8,15H,9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyPUXSXDUFGWKOIY-UHFFFAOYSA-N
XLogP3.15
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid (CID 118727460) is 3-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)c2cc(C)oc2C)cc1.
What is the InChIKey of 3-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is PUXSXDUFGWKOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-10-4-6-13(7-5-10)15(9-16(19)20)18-17(21)14-8-11(2)22-12(14)3/h4-8,15H,9H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 3-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid?
3-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 301.34 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 118727460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).