2-(but-2-enoylamino)-2-methoxyacetic acid

C7H11NO4 — CID 154412516

IUPAC2-(but-2-enoylamino)-2-methoxyacetic acid
SMILESCC=CC(=O)NC(OC)C(=O)O
InChIInChI=1S/C7H11NO4/c1-3-4-5(9)8-6(12-2)7(10)11/h3-4,6H,1-2H3,(H,8,9)(H,10,11)
InChIKeyFGHWBSWRXKIUEL-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.26
Rot. Bonds4

About 2-(but-2-enoylamino)-2-methoxyacetic acid

2-(but-2-enoylamino)-2-methoxyacetic acid (PubChem CID 154412516) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-(but-2-enoylamino)-2-methoxyacetic acid.

Molecular Properties

Compound Name2-(but-2-enoylamino)-2-methoxyacetic acid
PubChem CID154412516
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name2-(but-2-enoylamino)-2-methoxyacetic acid
SMILESCC=CC(=O)NC(OC)C(=O)O
InChIInChI=1S/C7H11NO4/c1-3-4-5(9)8-6(12-2)7(10)11/h3-4,6H,1-2H3,(H,8,9)(H,10,11)
InChIKeyFGHWBSWRXKIUEL-UHFFFAOYSA-N
XLogP-0.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(but-2-enoylamino)-2-methoxyacetic acid?
The IUPAC name of 2-(but-2-enoylamino)-2-methoxyacetic acid (CID 154412516) is 2-(but-2-enoylamino)-2-methoxyacetic acid.
What is the SMILES notation for 2-(but-2-enoylamino)-2-methoxyacetic acid?
The canonical SMILES for 2-(but-2-enoylamino)-2-methoxyacetic acid is CC=CC(=O)NC(OC)C(=O)O.
What is the InChIKey of 2-(but-2-enoylamino)-2-methoxyacetic acid?
The InChIKey is FGHWBSWRXKIUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-3-4-5(9)8-6(12-2)7(10)11/h3-4,6H,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 2-(but-2-enoylamino)-2-methoxyacetic acid?
2-(but-2-enoylamino)-2-methoxyacetic acid has a molecular weight of 173.17 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-2-enoylamino)-2-methoxyacetic acid is sourced from PubChem (CID 154412516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).