4-amino-3-(5-ethyl-2-benzofuran-1-yl)butanoic acid

C14H17NO3 — CID 57299549

IUPAC4-amino-3-(5-ethyl-2-benzofuran-1-yl)butanoic acid
SMILESCCc1ccc2c(C(CN)CC(=O)O)occ2c1
InChIInChI=1S/C14H17NO3/c1-2-9-3-4-12-11(5-9)8-18-14(12)10(7-15)6-13(16)17/h3-5,8,10H,2,6-7,15H2,1H3,(H,16,17)
InChIKeyHAJZIFXCNRCFCO-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.51
Rot. Bonds5

About 4-amino-3-(5-ethyl-2-benzofuran-1-yl)butanoic acid

4-amino-3-(5-ethyl-2-benzofuran-1-yl)butanoic acid (PubChem CID 57299549) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-amino-3-(5-ethyl-2-benzofuran-1-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-3-(5-ethyl-2-benzofuran-1-yl)butanoic acid
PubChem CID57299549
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-amino-3-(5-ethyl-2-benzofuran-1-yl)butanoic acid
SMILESCCc1ccc2c(C(CN)CC(=O)O)occ2c1
InChIInChI=1S/C14H17NO3/c1-2-9-3-4-12-11(5-9)8-18-14(12)10(7-15)6-13(16)17/h3-5,8,10H,2,6-7,15H2,1H3,(H,16,17)
InChIKeyHAJZIFXCNRCFCO-UHFFFAOYSA-N
XLogP2.51
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(5-ethyl-2-benzofuran-1-yl)butanoic acid?
The IUPAC name of 4-amino-3-(5-ethyl-2-benzofuran-1-yl)butanoic acid (CID 57299549) is 4-amino-3-(5-ethyl-2-benzofuran-1-yl)butanoic acid.
What is the SMILES notation for 4-amino-3-(5-ethyl-2-benzofuran-1-yl)butanoic acid?
The canonical SMILES for 4-amino-3-(5-ethyl-2-benzofuran-1-yl)butanoic acid is CCc1ccc2c(C(CN)CC(=O)O)occ2c1.
What is the InChIKey of 4-amino-3-(5-ethyl-2-benzofuran-1-yl)butanoic acid?
The InChIKey is HAJZIFXCNRCFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-9-3-4-12-11(5-9)8-18-14(12)10(7-15)6-13(16)17/h3-5,8,10H,2,6-7,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-3-(5-ethyl-2-benzofuran-1-yl)butanoic acid?
4-amino-3-(5-ethyl-2-benzofuran-1-yl)butanoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(5-ethyl-2-benzofuran-1-yl)butanoic acid is sourced from PubChem (CID 57299549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).