2-methylidene-3-(prop-2-enoylamino)butanoic acid

C8H11NO3 — CID 88653690

IUPAC2-methylidene-3-(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)NC(C)C(=C)C(=O)O
InChIInChI=1S/C8H11NO3/c1-4-7(10)9-6(3)5(2)8(11)12/h4,6H,1-2H2,3H3,(H,9,10)(H,11,12)
InChIKeySOBDRCOPEURVAV-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.32
Rot. Bonds4

About 2-methylidene-3-(prop-2-enoylamino)butanoic acid

2-methylidene-3-(prop-2-enoylamino)butanoic acid (PubChem CID 88653690) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-methylidene-3-(prop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name2-methylidene-3-(prop-2-enoylamino)butanoic acid
PubChem CID88653690
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-methylidene-3-(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)NC(C)C(=C)C(=O)O
InChIInChI=1S/C8H11NO3/c1-4-7(10)9-6(3)5(2)8(11)12/h4,6H,1-2H2,3H3,(H,9,10)(H,11,12)
InChIKeySOBDRCOPEURVAV-UHFFFAOYSA-N
XLogP0.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-methylidene-3-(prop-2-enoylamino)butanoic acid?
The IUPAC name of 2-methylidene-3-(prop-2-enoylamino)butanoic acid (CID 88653690) is 2-methylidene-3-(prop-2-enoylamino)butanoic acid.
What is the SMILES notation for 2-methylidene-3-(prop-2-enoylamino)butanoic acid?
The canonical SMILES for 2-methylidene-3-(prop-2-enoylamino)butanoic acid is C=CC(=O)NC(C)C(=C)C(=O)O.
What is the InChIKey of 2-methylidene-3-(prop-2-enoylamino)butanoic acid?
The InChIKey is SOBDRCOPEURVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-4-7(10)9-6(3)5(2)8(11)12/h4,6H,1-2H2,3H3,(H,9,10)(H,11,12).
What are the key properties of 2-methylidene-3-(prop-2-enoylamino)butanoic acid?
2-methylidene-3-(prop-2-enoylamino)butanoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-(prop-2-enoylamino)butanoic acid is sourced from PubChem (CID 88653690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).