4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoic acid

C7H11NO4 — CID 87791278

IUPAC4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)NCCO)C(=O)O
InChIInChI=1S/C7H11NO4/c1-5(7(11)12)4-6(10)8-2-3-9/h9H,1-4H2,(H,8,10)(H,11,12)
InChIKeyUAMHRUHILKGNDM-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.87
Rot. Bonds5

About 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoic acid

4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoic acid (PubChem CID 87791278) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoic acid
PubChem CID87791278
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)NCCO)C(=O)O
InChIInChI=1S/C7H11NO4/c1-5(7(11)12)4-6(10)8-2-3-9/h9H,1-4H2,(H,8,10)(H,11,12)
InChIKeyUAMHRUHILKGNDM-UHFFFAOYSA-N
XLogP-0.87
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
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-hydroxyethylamino)-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoic acid (CID 87791278) is 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)NCCO)C(=O)O.
What is the InChIKey of 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoic acid?
The InChIKey is UAMHRUHILKGNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-5(7(11)12)4-6(10)8-2-3-9/h9H,1-4H2,(H,8,10)(H,11,12).
What are the key properties of 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoic acid?
4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoic acid has a molecular weight of 173.17 g/mol, XLogP of -0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 87791278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).