2-[but-3-enoyl(methyl)amino]butanoic acid

C9H15NO3 — CID 62678896

IUPAC2-[but-3-enoyl(methyl)amino]butanoic acid
SMILESC=CCC(=O)N(C)C(CC)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-6-8(11)10(3)7(5-2)9(12)13/h4,7H,1,5-6H2,2-3H3,(H,12,13)
InChIKeyBXYXMCJSKCBBFR-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.88
Rot. Bonds5

About 2-[but-3-enoyl(methyl)amino]butanoic acid

2-[but-3-enoyl(methyl)amino]butanoic acid (PubChem CID 62678896) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-[but-3-enoyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[but-3-enoyl(methyl)amino]butanoic acid
PubChem CID62678896
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-[but-3-enoyl(methyl)amino]butanoic acid
SMILESC=CCC(=O)N(C)C(CC)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-6-8(11)10(3)7(5-2)9(12)13/h4,7H,1,5-6H2,2-3H3,(H,12,13)
InChIKeyBXYXMCJSKCBBFR-UHFFFAOYSA-N
XLogP0.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[but-3-enoyl(methyl)amino]butanoic acid?
The IUPAC name of 2-[but-3-enoyl(methyl)amino]butanoic acid (CID 62678896) is 2-[but-3-enoyl(methyl)amino]butanoic acid.
What is the SMILES notation for 2-[but-3-enoyl(methyl)amino]butanoic acid?
The canonical SMILES for 2-[but-3-enoyl(methyl)amino]butanoic acid is C=CCC(=O)N(C)C(CC)C(=O)O.
What is the InChIKey of 2-[but-3-enoyl(methyl)amino]butanoic acid?
The InChIKey is BXYXMCJSKCBBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-6-8(11)10(3)7(5-2)9(12)13/h4,7H,1,5-6H2,2-3H3,(H,12,13).
What are the key properties of 2-[but-3-enoyl(methyl)amino]butanoic acid?
2-[but-3-enoyl(methyl)amino]butanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[but-3-enoyl(methyl)amino]butanoic acid is sourced from PubChem (CID 62678896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).