4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid

C11H13NO4 — CID 2181119

IUPAC4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)/C=C/c1ccco1
InChIInChI=1S/C11H13NO4/c13-10(12-7-1-4-11(14)15)6-5-9-3-2-8-16-9/h2-3,5-6,8H,1,4,7H2,(H,12,13)(H,14,15)/b6-5+
InChIKeyXRBGNHARMCNOIN-AATRIKPKSA-N
MW223.23 g/mol
LogP1.27
Rot. Bonds6

About 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid

4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid (PubChem CID 2181119) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid
PubChem CID2181119
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)/C=C/c1ccco1
InChIInChI=1S/C11H13NO4/c13-10(12-7-1-4-11(14)15)6-5-9-3-2-8-16-9/h2-3,5-6,8H,1,4,7H2,(H,12,13)(H,14,15)/b6-5+
InChIKeyXRBGNHARMCNOIN-AATRIKPKSA-N
XLogP1.27
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid (CID 2181119) is 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid is O=C(O)CCCNC(=O)/C=C/c1ccco1.
What is the InChIKey of 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is XRBGNHARMCNOIN-AATRIKPKSA-N. The full InChI is InChI=1S/C11H13NO4/c13-10(12-7-1-4-11(14)15)6-5-9-3-2-8-16-9/h2-3,5-6,8H,1,4,7H2,(H,12,13)(H,14,15)/b6-5+.
What are the key properties of 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid?
4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 223.23 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 2181119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).