3-(2-hydroxyethylcarbamoyl)but-3-enoic acid

C7H11NO4 — CID 87791211

IUPAC3-(2-hydroxyethylcarbamoyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)NCCO
InChIInChI=1S/C7H11NO4/c1-5(4-6(10)11)7(12)8-2-3-9/h9H,1-4H2,(H,8,12)(H,10,11)
InChIKeyMCOIFMVLKKPATG-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.87
Rot. Bonds5

About 3-(2-hydroxyethylcarbamoyl)but-3-enoic acid

3-(2-hydroxyethylcarbamoyl)but-3-enoic acid (PubChem CID 87791211) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 3-(2-hydroxyethylcarbamoyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(2-hydroxyethylcarbamoyl)but-3-enoic acid
PubChem CID87791211
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name3-(2-hydroxyethylcarbamoyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)NCCO
InChIInChI=1S/C7H11NO4/c1-5(4-6(10)11)7(12)8-2-3-9/h9H,1-4H2,(H,8,12)(H,10,11)
InChIKeyMCOIFMVLKKPATG-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 3-(2-hydroxyethylcarbamoyl)but-3-enoic acid?
The IUPAC name of 3-(2-hydroxyethylcarbamoyl)but-3-enoic acid (CID 87791211) is 3-(2-hydroxyethylcarbamoyl)but-3-enoic acid.
What is the SMILES notation for 3-(2-hydroxyethylcarbamoyl)but-3-enoic acid?
The canonical SMILES for 3-(2-hydroxyethylcarbamoyl)but-3-enoic acid is C=C(CC(=O)O)C(=O)NCCO.
What is the InChIKey of 3-(2-hydroxyethylcarbamoyl)but-3-enoic acid?
The InChIKey is MCOIFMVLKKPATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-5(4-6(10)11)7(12)8-2-3-9/h9H,1-4H2,(H,8,12)(H,10,11).
What are the key properties of 3-(2-hydroxyethylcarbamoyl)but-3-enoic acid?
3-(2-hydroxyethylcarbamoyl)but-3-enoic 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 3-(2-hydroxyethylcarbamoyl)but-3-enoic acid is sourced from PubChem (CID 87791211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).