4-amino-3-(4-methoxyfuran-2-yl)butanoic acid

C9H13NO4 — CID 19761473

IUPAC4-amino-3-(4-methoxyfuran-2-yl)butanoic acid
SMILESCOc1coc(C(CN)CC(=O)O)c1
InChIInChI=1S/C9H13NO4/c1-13-7-3-8(14-5-7)6(4-10)2-9(11)12/h3,5-6H,2,4,10H2,1H3,(H,11,12)
InChIKeyDJPPOHNFJHXWED-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.81
Rot. Bonds5

About 4-amino-3-(4-methoxyfuran-2-yl)butanoic acid

4-amino-3-(4-methoxyfuran-2-yl)butanoic acid (PubChem CID 19761473) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-amino-3-(4-methoxyfuran-2-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-3-(4-methoxyfuran-2-yl)butanoic acid
PubChem CID19761473
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name4-amino-3-(4-methoxyfuran-2-yl)butanoic acid
SMILESCOc1coc(C(CN)CC(=O)O)c1
InChIInChI=1S/C9H13NO4/c1-13-7-3-8(14-5-7)6(4-10)2-9(11)12/h3,5-6H,2,4,10H2,1H3,(H,11,12)
InChIKeyDJPPOHNFJHXWED-UHFFFAOYSA-N
XLogP0.81
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-methoxyfuran-2-yl)butanoic acid?
The IUPAC name of 4-amino-3-(4-methoxyfuran-2-yl)butanoic acid (CID 19761473) is 4-amino-3-(4-methoxyfuran-2-yl)butanoic acid.
What is the SMILES notation for 4-amino-3-(4-methoxyfuran-2-yl)butanoic acid?
The canonical SMILES for 4-amino-3-(4-methoxyfuran-2-yl)butanoic acid is COc1coc(C(CN)CC(=O)O)c1.
What is the InChIKey of 4-amino-3-(4-methoxyfuran-2-yl)butanoic acid?
The InChIKey is DJPPOHNFJHXWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-13-7-3-8(14-5-7)6(4-10)2-9(11)12/h3,5-6H,2,4,10H2,1H3,(H,11,12).
What are the key properties of 4-amino-3-(4-methoxyfuran-2-yl)butanoic acid?
4-amino-3-(4-methoxyfuran-2-yl)butanoic acid has a molecular weight of 199.21 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-methoxyfuran-2-yl)butanoic acid is sourced from PubChem (CID 19761473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).