2-[2-(ethylamino)-2-oxoethyl]-3-methylbut-3-enoic acid

C9H15NO3 — CID 118346927

IUPAC2-[2-(ethylamino)-2-oxoethyl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(CC(=O)NCC)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-10-8(11)5-7(6(2)3)9(12)13/h7H,2,4-5H2,1,3H3,(H,10,11)(H,12,13)
InChIKeyPWKUYPZUDDZSNH-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.79
Rot. Bonds5

About 2-[2-(ethylamino)-2-oxoethyl]-3-methylbut-3-enoic acid

2-[2-(ethylamino)-2-oxoethyl]-3-methylbut-3-enoic acid (PubChem CID 118346927) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-[2-(ethylamino)-2-oxoethyl]-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-[2-(ethylamino)-2-oxoethyl]-3-methylbut-3-enoic acid
PubChem CID118346927
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-[2-(ethylamino)-2-oxoethyl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(CC(=O)NCC)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-10-8(11)5-7(6(2)3)9(12)13/h7H,2,4-5H2,1,3H3,(H,10,11)(H,12,13)
InChIKeyPWKUYPZUDDZSNH-UHFFFAOYSA-N
XLogP0.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[2-(methylamino)-2-oxoethyl]but-3-enoic acid
CID 123615948
N-ethyl-4-hydroxy-3-methylpent-4-enamide
CID 122658995
2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid
CID 90183215
N,N'-diethylpropanediamide
CID 4600245
N-ethyl-3,4-dihydroxybutanamide
CID 18386927
(3S)-N-ethyl-3,4-dihydroxybutanamide
CID 11286550
N-ethyl-3,7-dimethyloct-6-enamide
CID 91172474
ethylcarbamic acid;yttrium
CID 147921444
2-acetamido-5-(ethylamino)-5-oxopentanoic acid
CID 158833796
2-chloro-N-ethylacetamide;hydrochloride
CID 141251564
ethylcarbamic acid;molecular hydrogen
CID 142924584
3-methyl-N-(2-methylprop-2-enyl)pentanamide
CID 114875356

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylamino)-2-oxoethyl]-3-methylbut-3-enoic acid?
The IUPAC name of 2-[2-(ethylamino)-2-oxoethyl]-3-methylbut-3-enoic acid (CID 118346927) is 2-[2-(ethylamino)-2-oxoethyl]-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-[2-(ethylamino)-2-oxoethyl]-3-methylbut-3-enoic acid?
The canonical SMILES for 2-[2-(ethylamino)-2-oxoethyl]-3-methylbut-3-enoic acid is C=C(C)C(CC(=O)NCC)C(=O)O.
What is the InChIKey of 2-[2-(ethylamino)-2-oxoethyl]-3-methylbut-3-enoic acid?
The InChIKey is PWKUYPZUDDZSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-10-8(11)5-7(6(2)3)9(12)13/h7H,2,4-5H2,1,3H3,(H,10,11)(H,12,13).
What are the key properties of 2-[2-(ethylamino)-2-oxoethyl]-3-methylbut-3-enoic acid?
2-[2-(ethylamino)-2-oxoethyl]-3-methylbut-3-enoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylamino)-2-oxoethyl]-3-methylbut-3-enoic acid is sourced from PubChem (CID 118346927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).