4-oxo-4-(prop-2-enoyloxyamino)butanoic acid

C7H9NO5 — CID 89455399

IUPAC4-oxo-4-(prop-2-enoyloxyamino)butanoic acid
SMILESC=CC(=O)ONC(=O)CCC(=O)O
InChIInChI=1S/C7H9NO5/c1-2-7(12)13-8-5(9)3-4-6(10)11/h2H,1,3-4H2,(H,8,9)(H,10,11)
InChIKeyXXJYETVOYKSRRH-UHFFFAOYSA-N
MW187.15 g/mol
LogP-0.39
Rot. Bonds4

About 4-oxo-4-(prop-2-enoyloxyamino)butanoic acid

4-oxo-4-(prop-2-enoyloxyamino)butanoic acid (PubChem CID 89455399) has the molecular formula C7H9NO5 and a molecular weight of 187.15 g/mol. Its IUPAC name is 4-oxo-4-(prop-2-enoyloxyamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(prop-2-enoyloxyamino)butanoic acid
PubChem CID89455399
Molecular FormulaC7H9NO5
Molecular Weight187.15 g/mol
Exact Mass187.05
IUPAC Name4-oxo-4-(prop-2-enoyloxyamino)butanoic acid
SMILESC=CC(=O)ONC(=O)CCC(=O)O
InChIInChI=1S/C7H9NO5/c1-2-7(12)13-8-5(9)3-4-6(10)11/h2H,1,3-4H2,(H,8,9)(H,10,11)
InChIKeyXXJYETVOYKSRRH-UHFFFAOYSA-N
XLogP-0.39
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(prop-2-enoyloxyamino)butanoic acid?
The IUPAC name of 4-oxo-4-(prop-2-enoyloxyamino)butanoic acid (CID 89455399) is 4-oxo-4-(prop-2-enoyloxyamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(prop-2-enoyloxyamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(prop-2-enoyloxyamino)butanoic acid is C=CC(=O)ONC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-(prop-2-enoyloxyamino)butanoic acid?
The InChIKey is XXJYETVOYKSRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5/c1-2-7(12)13-8-5(9)3-4-6(10)11/h2H,1,3-4H2,(H,8,9)(H,10,11).
What are the key properties of 4-oxo-4-(prop-2-enoyloxyamino)butanoic acid?
4-oxo-4-(prop-2-enoyloxyamino)butanoic acid has a molecular weight of 187.15 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(prop-2-enoyloxyamino)butanoic acid is sourced from PubChem (CID 89455399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).