2-[4-[3-(5-methylfuran-2-yl)propanoylamino]phenyl]acetic acid

C16H17NO4 — CID 2988586

IUPAC2-[4-[3-(5-methylfuran-2-yl)propanoylamino]phenyl]acetic acid
SMILESCc1ccc(CCC(=O)Nc2ccc(CC(=O)O)cc2)o1
InChIInChI=1S/C16H17NO4/c1-11-2-7-14(21-11)8-9-15(18)17-13-5-3-12(4-6-13)10-16(19)20/h2-7H,8-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyXKOMUQNYFFAEOZ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.79
Rot. Bonds6

About 2-[4-[3-(5-methylfuran-2-yl)propanoylamino]phenyl]acetic acid

2-[4-[3-(5-methylfuran-2-yl)propanoylamino]phenyl]acetic acid (PubChem CID 2988586) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[4-[3-(5-methylfuran-2-yl)propanoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(5-methylfuran-2-yl)propanoylamino]phenyl]acetic acid
PubChem CID2988586
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name2-[4-[3-(5-methylfuran-2-yl)propanoylamino]phenyl]acetic acid
SMILESCc1ccc(CCC(=O)Nc2ccc(CC(=O)O)cc2)o1
InChIInChI=1S/C16H17NO4/c1-11-2-7-14(21-11)8-9-15(18)17-13-5-3-12(4-6-13)10-16(19)20/h2-7H,8-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyXKOMUQNYFFAEOZ-UHFFFAOYSA-N
XLogP2.79
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-methylfuran-2-yl)propanoylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(5-methylfuran-2-yl)propanoylamino]phenyl]acetic acid (CID 2988586) is 2-[4-[3-(5-methylfuran-2-yl)propanoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(5-methylfuran-2-yl)propanoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(5-methylfuran-2-yl)propanoylamino]phenyl]acetic acid is Cc1ccc(CCC(=O)Nc2ccc(CC(=O)O)cc2)o1.
What is the InChIKey of 2-[4-[3-(5-methylfuran-2-yl)propanoylamino]phenyl]acetic acid?
The InChIKey is XKOMUQNYFFAEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-11-2-7-14(21-11)8-9-15(18)17-13-5-3-12(4-6-13)10-16(19)20/h2-7H,8-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[4-[3-(5-methylfuran-2-yl)propanoylamino]phenyl]acetic acid?
2-[4-[3-(5-methylfuran-2-yl)propanoylamino]phenyl]acetic acid has a molecular weight of 287.32 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-methylfuran-2-yl)propanoylamino]phenyl]acetic acid is sourced from PubChem (CID 2988586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).