2-methylidene-4-(2-methylprop-2-enoylamino)butanoic acid

C9H13NO3 — CID 87300571

IUPAC2-methylidene-4-(2-methylprop-2-enoylamino)butanoic acid
SMILESC=C(C)C(=O)NCCC(=C)C(=O)O
InChIInChI=1S/C9H13NO3/c1-6(2)8(11)10-5-4-7(3)9(12)13/h1,3-5H2,2H3,(H,10,11)(H,12,13)
InChIKeyXURQKRVYRCDALT-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.71
Rot. Bonds5

About 2-methylidene-4-(2-methylprop-2-enoylamino)butanoic acid

2-methylidene-4-(2-methylprop-2-enoylamino)butanoic acid (PubChem CID 87300571) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-methylidene-4-(2-methylprop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name2-methylidene-4-(2-methylprop-2-enoylamino)butanoic acid
PubChem CID87300571
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-methylidene-4-(2-methylprop-2-enoylamino)butanoic acid
SMILESC=C(C)C(=O)NCCC(=C)C(=O)O
InChIInChI=1S/C9H13NO3/c1-6(2)8(11)10-5-4-7(3)9(12)13/h1,3-5H2,2H3,(H,10,11)(H,12,13)
InChIKeyXURQKRVYRCDALT-UHFFFAOYSA-N
XLogP0.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.71
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-4-(2-methylprop-2-enoylamino)butanoic acid?
The IUPAC name of 2-methylidene-4-(2-methylprop-2-enoylamino)butanoic acid (CID 87300571) is 2-methylidene-4-(2-methylprop-2-enoylamino)butanoic acid.
What is the SMILES notation for 2-methylidene-4-(2-methylprop-2-enoylamino)butanoic acid?
The canonical SMILES for 2-methylidene-4-(2-methylprop-2-enoylamino)butanoic acid is C=C(C)C(=O)NCCC(=C)C(=O)O.
What is the InChIKey of 2-methylidene-4-(2-methylprop-2-enoylamino)butanoic acid?
The InChIKey is XURQKRVYRCDALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6(2)8(11)10-5-4-7(3)9(12)13/h1,3-5H2,2H3,(H,10,11)(H,12,13).
What are the key properties of 2-methylidene-4-(2-methylprop-2-enoylamino)butanoic acid?
2-methylidene-4-(2-methylprop-2-enoylamino)butanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-(2-methylprop-2-enoylamino)butanoic acid is sourced from PubChem (CID 87300571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).