2,3-dimethyl-4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobut-2-enoic acid

C13H17NO4 — CID 76993202

IUPAC2,3-dimethyl-4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(C)c1ccc(C)o1
InChIInChI=1S/C13H17NO4/c1-7-5-6-11(18-7)10(4)14-12(15)8(2)9(3)13(16)17/h5-6,10H,1-4H3,(H,14,15)(H,16,17)
InChIKeyGYMJDTVNARJVIQ-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.19
Rot. Bonds4

About 2,3-dimethyl-4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 76993202) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2,3-dimethyl-4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID76993202
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2,3-dimethyl-4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(C)c1ccc(C)o1
InChIInChI=1S/C13H17NO4/c1-7-5-6-11(18-7)10(4)14-12(15)8(2)9(3)13(16)17/h5-6,10H,1-4H3,(H,14,15)(H,16,17)
InChIKeyGYMJDTVNARJVIQ-UHFFFAOYSA-N
XLogP2.19
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.19
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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Related Compounds

2,2,2-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]acetamide
CID 62491445
N-[1-(5-methylfuran-2-yl)ethyl]-2-(4-methylphenyl)-2-oxoacetamide
CID 47121321
2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]propanoic acid
CID 54958457
2-hydroxy-2-methyl-N-[1-(5-methylfuran-2-yl)ethyl]propanamide
CID 104936607
N-[1-(5-methylfuran-2-yl)ethyl]prop-2-enamide
CID 43697663
(2R)-2-amino-3,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]butanamide
CID 103928680
2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]acetic acid
CID 61479193
2-hydroxy-N-[1-(5-methylfuran-2-yl)ethyl]-2-phenylacetamide
CID 110884058
3-chloro-N-[1-(5-methylfuran-2-yl)ethyl]propanamide
CID 43697661
2-[acetyl(methyl)amino]-N-[1-(5-methylfuran-2-yl)ethyl]acetamide
CID 47025995
2-ethyl-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid
CID 79803748
1-(4-acetylphenyl)-3-[1-(5-methylfuran-2-yl)ethyl]urea
CID 60724113

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobut-2-enoic acid (CID 76993202) is 2,3-dimethyl-4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(C)c1ccc(C)o1.
What is the InChIKey of 2,3-dimethyl-4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is GYMJDTVNARJVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-7-5-6-11(18-7)10(4)14-12(15)8(2)9(3)13(16)17/h5-6,10H,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2,3-dimethyl-4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).