4-amino-3-(5-methylfuran-2-yl)butanoic acid

C9H13NO3 — CID 15696511

IUPAC4-amino-3-(5-methylfuran-2-yl)butanoic acid
SMILESCc1ccc(C(CN)CC(=O)O)o1
InChIInChI=1S/C9H13NO3/c1-6-2-3-8(13-6)7(5-10)4-9(11)12/h2-3,7H,4-5,10H2,1H3,(H,11,12)
InChIKeyPGYJNLYVCJDULF-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.11
Rot. Bonds4

About 4-amino-3-(5-methylfuran-2-yl)butanoic acid

4-amino-3-(5-methylfuran-2-yl)butanoic acid (PubChem CID 15696511) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-amino-3-(5-methylfuran-2-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-3-(5-methylfuran-2-yl)butanoic acid
PubChem CID15696511
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name4-amino-3-(5-methylfuran-2-yl)butanoic acid
SMILESCc1ccc(C(CN)CC(=O)O)o1
InChIInChI=1S/C9H13NO3/c1-6-2-3-8(13-6)7(5-10)4-9(11)12/h2-3,7H,4-5,10H2,1H3,(H,11,12)
InChIKeyPGYJNLYVCJDULF-UHFFFAOYSA-N
XLogP1.11
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.11
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-methylfuran-2-yl)butanoic acid?
The IUPAC name of 4-amino-3-(5-methylfuran-2-yl)butanoic acid (CID 15696511) is 4-amino-3-(5-methylfuran-2-yl)butanoic acid.
What is the SMILES notation for 4-amino-3-(5-methylfuran-2-yl)butanoic acid?
The canonical SMILES for 4-amino-3-(5-methylfuran-2-yl)butanoic acid is Cc1ccc(C(CN)CC(=O)O)o1.
What is the InChIKey of 4-amino-3-(5-methylfuran-2-yl)butanoic acid?
The InChIKey is PGYJNLYVCJDULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6-2-3-8(13-6)7(5-10)4-9(11)12/h2-3,7H,4-5,10H2,1H3,(H,11,12).
What are the key properties of 4-amino-3-(5-methylfuran-2-yl)butanoic acid?
4-amino-3-(5-methylfuran-2-yl)butanoic acid has a molecular weight of 183.21 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(5-methylfuran-2-yl)butanoic acid is sourced from PubChem (CID 15696511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).