4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid

C10H18N2O3 — CID 77074510

IUPAC4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid
SMILESCC(=CCN(C)CC(=O)N(C)C)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-8(10(14)15)5-6-12(4)7-9(13)11(2)3/h5H,6-7H2,1-4H3,(H,14,15)
InChIKeyMADUCRMAZICKRY-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.04
Rot. Bonds5

About 4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid

4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid (PubChem CID 77074510) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid
PubChem CID77074510
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid
SMILESCC(=CCN(C)CC(=O)N(C)C)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-8(10(14)15)5-6-12(4)7-9(13)11(2)3/h5H,6-7H2,1-4H3,(H,14,15)
InChIKeyMADUCRMAZICKRY-UHFFFAOYSA-N
XLogP0.04
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.04
H-Bond Donors ≤ 51
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 4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid (CID 77074510) is 4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid is CC(=CCN(C)CC(=O)N(C)C)C(=O)O.
What is the InChIKey of 4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid?
The InChIKey is MADUCRMAZICKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-8(10(14)15)5-6-12(4)7-9(13)11(2)3/h5H,6-7H2,1-4H3,(H,14,15).
What are the key properties of 4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid?
4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 77074510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).