4-[2-hydroxyethyl(methyl)amino]-2-methylidene-4-oxobutanoic acid

C8H13NO4 — CID 87791497

IUPAC4-[2-hydroxyethyl(methyl)amino]-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)N(C)CCO)C(=O)O
InChIInChI=1S/C8H13NO4/c1-6(8(12)13)5-7(11)9(2)3-4-10/h10H,1,3-5H2,2H3,(H,12,13)
InChIKeyQSWBWJUYZJVGKS-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.53
Rot. Bonds5

About 4-[2-hydroxyethyl(methyl)amino]-2-methylidene-4-oxobutanoic acid

4-[2-hydroxyethyl(methyl)amino]-2-methylidene-4-oxobutanoic acid (PubChem CID 87791497) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(methyl)amino]-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-hydroxyethyl(methyl)amino]-2-methylidene-4-oxobutanoic acid
PubChem CID87791497
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name4-[2-hydroxyethyl(methyl)amino]-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)N(C)CCO)C(=O)O
InChIInChI=1S/C8H13NO4/c1-6(8(12)13)5-7(11)9(2)3-4-10/h10H,1,3-5H2,2H3,(H,12,13)
InChIKeyQSWBWJUYZJVGKS-UHFFFAOYSA-N
XLogP-0.53
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.53
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 4-[2-hydroxyethyl(methyl)amino]-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-[2-hydroxyethyl(methyl)amino]-2-methylidene-4-oxobutanoic acid (CID 87791497) is 4-[2-hydroxyethyl(methyl)amino]-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-hydroxyethyl(methyl)amino]-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-[2-hydroxyethyl(methyl)amino]-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)N(C)CCO)C(=O)O.
What is the InChIKey of 4-[2-hydroxyethyl(methyl)amino]-2-methylidene-4-oxobutanoic acid?
The InChIKey is QSWBWJUYZJVGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-6(8(12)13)5-7(11)9(2)3-4-10/h10H,1,3-5H2,2H3,(H,12,13).
What are the key properties of 4-[2-hydroxyethyl(methyl)amino]-2-methylidene-4-oxobutanoic acid?
4-[2-hydroxyethyl(methyl)amino]-2-methylidene-4-oxobutanoic acid has a molecular weight of 187.19 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(methyl)amino]-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 87791497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).