3-(but-3-enoylamino)-2,2-dimethylpropanoic acid

C9H15NO3 — CID 115427141

IUPAC3-(but-3-enoylamino)-2,2-dimethylpropanoic acid
SMILESC=CCC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-5-7(11)10-6-9(2,3)8(12)13/h4H,1,5-6H2,2-3H3,(H,10,11)(H,12,13)
InChIKeyFXHARZKJMVFIMT-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.79
Rot. Bonds5

About 3-(but-3-enoylamino)-2,2-dimethylpropanoic acid

3-(but-3-enoylamino)-2,2-dimethylpropanoic acid (PubChem CID 115427141) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-(but-3-enoylamino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(but-3-enoylamino)-2,2-dimethylpropanoic acid
PubChem CID115427141
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-(but-3-enoylamino)-2,2-dimethylpropanoic acid
SMILESC=CCC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-5-7(11)10-6-9(2,3)8(12)13/h4H,1,5-6H2,2-3H3,(H,10,11)(H,12,13)
InChIKeyFXHARZKJMVFIMT-UHFFFAOYSA-N
XLogP0.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-(pentanoylamino)propanoic acid
CID 81367765
3-[(2-acetamidoacetyl)amino]-2,2-dimethylpropanoic acid
CID 115427067
2,2-dimethyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430622
tert-butyl 2-(but-3-enoylamino)acetate
CID 13110976
N-prop-2-enyl(113C)but-3-enamide
CID 173349564
3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid
CID 81369341
3-(3-methoxybutanoylamino)-2,2-dimethylpropanoic acid
CID 115910002
2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid
CID 81370076
2,2-dimethyl-3-(methylamino)propanoic acid
CID 21458635
N-methylbut-3-enamide
CID 13113546
2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid
CID 81367554
2,2-dimethyl-3-(2-methylprop-2-enylcarbamoylamino)propanoic acid
CID 114618034

Frequently Asked Questions

What is the IUPAC name of 3-(but-3-enoylamino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(but-3-enoylamino)-2,2-dimethylpropanoic acid (CID 115427141) is 3-(but-3-enoylamino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(but-3-enoylamino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(but-3-enoylamino)-2,2-dimethylpropanoic acid is C=CCC(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 3-(but-3-enoylamino)-2,2-dimethylpropanoic acid?
The InChIKey is FXHARZKJMVFIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-5-7(11)10-6-9(2,3)8(12)13/h4H,1,5-6H2,2-3H3,(H,10,11)(H,12,13).
What are the key properties of 3-(but-3-enoylamino)-2,2-dimethylpropanoic acid?
3-(but-3-enoylamino)-2,2-dimethylpropanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-enoylamino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115427141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).