3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid

C17H23NO3 — CID 120690043

IUPAC3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid
SMILESC=C(C)CC(C)C(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C17H23NO3/c1-11(2)9-12(3)16(19)18-15-7-5-14(6-8-15)10-13(4)17(20)21/h5-8,12-13H,1,9-10H2,2-4H3,(H,18,19)(H,20,21)
InChIKeyUQNSYLJTWLZLFG-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.49
Rot. Bonds7

About 3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid

3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid (PubChem CID 120690043) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid
PubChem CID120690043
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid
SMILESC=C(C)CC(C)C(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C17H23NO3/c1-11(2)9-12(3)16(19)18-15-7-5-14(6-8-15)10-13(4)17(20)21/h5-8,12-13H,1,9-10H2,2-4H3,(H,18,19)(H,20,21)
InChIKeyUQNSYLJTWLZLFG-UHFFFAOYSA-N
XLogP3.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.49
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-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493
2-[[2-[4-(2,4-dimethylpent-4-enoylamino)phenyl]acetyl]amino]acetic acid
CID 120687097
3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541285
3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541519
2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid
CID 120540601
3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541015
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
(2S)-2-methyl-3-[4-(4-oxopent-1-en-2-yl)phenyl]propanoic acid
CID 89268419
2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid
CID 115164929
2-methyl-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120540582
2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid
CID 120541478
3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid
CID 120541256

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid (CID 120690043) is 3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid is C=C(C)CC(C)C(=O)Nc1ccc(CC(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid?
The InChIKey is UQNSYLJTWLZLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11(2)9-12(3)16(19)18-15-7-5-14(6-8-15)10-13(4)17(20)21/h5-8,12-13H,1,9-10H2,2-4H3,(H,18,19)(H,20,21).
What are the key properties of 3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid?
3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120690043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).