2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid

C16H17NO4 — CID 2896685

IUPAC2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(=O)O)c(C)o1
InChIInChI=1S/C16H17NO4/c1-10-8-13(11(2)21-10)15(18)17-14(16(19)20)9-12-6-4-3-5-7-12/h3-8,14H,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQUAPVNIKMOMEAG-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.32
Rot. Bonds5

About 2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid

2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 2896685) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID2896685
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(=O)O)c(C)o1
InChIInChI=1S/C16H17NO4/c1-10-8-13(11(2)21-10)15(18)17-14(16(19)20)9-12-6-4-3-5-7-12/h3-8,14H,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQUAPVNIKMOMEAG-UHFFFAOYSA-N
XLogP2.32
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid (CID 2896685) is 2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid is Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)O)c(C)o1.
What is the InChIKey of 2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is QUAPVNIKMOMEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10-8-13(11(2)21-10)15(18)17-14(16(19)20)9-12-6-4-3-5-7-12/h3-8,14H,9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid?
2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 287.31 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 2896685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).