4-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid

C11H12N2O5 — CID 54954888

IUPAC4-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)NCCc1ccco1
InChIInChI=1S/C11H12N2O5/c14-9(3-4-10(15)16)13-11(17)12-6-5-8-2-1-7-18-8/h1-4,7H,5-6H2,(H,15,16)(H2,12,13,14,17)
InChIKeyCVQJZJNYJJPJKX-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.29
Rot. Bonds5

About 4-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid

4-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 54954888) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 4-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
PubChem CID54954888
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name4-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)NCCc1ccco1
InChIInChI=1S/C11H12N2O5/c14-9(3-4-10(15)16)13-11(17)12-6-5-8-2-1-7-18-8/h1-4,7H,5-6H2,(H,15,16)(H2,12,13,14,17)
InChIKeyCVQJZJNYJJPJKX-UHFFFAOYSA-N
XLogP0.29
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(furan-2-yl)ethylcarbamoyl]acetamide
CID 61471395
(E)-4-[2-(furan-2-yl)ethylamino]but-2-enoic acid
CID 103242149
5-[2-(furan-2-yl)ethylcarbamoylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62933243
2-[2-(furan-2-yl)ethylcarbamoylamino]propanoic acid
CID 61471341
2-[2-[2-(furan-2-yl)ethylcarbamoylamino]ethoxy]acetic acid
CID 79463732
(E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid
CID 2140288
2-bromo-N-[2-(furan-2-yl)ethyl]acetamide
CID 63679731
3-[2-(furan-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114897735
1-(4-aminophenyl)-3-[2-(furan-2-yl)ethyl]urea
CID 54954990
(E)-3-(3-aminophenyl)-N-[2-(furan-2-yl)ethyl]prop-2-enamide
CID 115342852
N-[2-(furan-2-yl)ethyl]-2-methylprop-2-enamide
CID 178173949
(2S)-4-amino-2-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63716616

Frequently Asked Questions

What is the IUPAC name of 4-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid (CID 54954888) is 4-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NC(=O)NCCc1ccco1.
What is the InChIKey of 4-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is CVQJZJNYJJPJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c14-9(3-4-10(15)16)13-11(17)12-6-5-8-2-1-7-18-8/h1-4,7H,5-6H2,(H,15,16)(H2,12,13,14,17).
What are the key properties of 4-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
4-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 252.23 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54954888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).