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

C9H9NO4 — CID 736024

IUPAC2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)/C=C/c1ccco1
InChIInChI=1S/C9H9NO4/c11-8(10-6-9(12)13)4-3-7-2-1-5-14-7/h1-5H,6H2,(H,10,11)(H,12,13)/b4-3+
InChIKeyXJVSWKBQMAOKAX-ONEGZZNKSA-N
MW195.17 g/mol
LogP0.49
Rot. Bonds4

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

2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 736024) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid
PubChem CID736024
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)/C=C/c1ccco1
InChIInChI=1S/C9H9NO4/c11-8(10-6-9(12)13)4-3-7-2-1-5-14-7/h1-5H,6H2,(H,10,11)(H,12,13)/b4-3+
InChIKeyXJVSWKBQMAOKAX-ONEGZZNKSA-N
XLogP0.49
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid (CID 736024) is 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid is O=C(O)CNC(=O)/C=C/c1ccco1.
What is the InChIKey of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is XJVSWKBQMAOKAX-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H9NO4/c11-8(10-6-9(12)13)4-3-7-2-1-5-14-7/h1-5H,6H2,(H,10,11)(H,12,13)/b4-3+.
What are the key properties of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid?
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 195.17 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 736024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).