(E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid

C15H19NO4 — CID 103022373

IUPAC(E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid
SMILESCOC(C)(C)C(=O)Nc1ccc(/C=C/C(=O)O)c(C)c1
InChIInChI=1S/C15H19NO4/c1-10-9-12(16-14(19)15(2,3)20-4)7-5-11(10)6-8-13(17)18/h5-9H,1-4H3,(H,16,19)(H,17,18)/b8-6+
InChIKeyNUBQBVHLIDSEMA-SOFGYWHQSA-N
MW277.32 g/mol
LogP2.46
Rot. Bonds5

About (E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid

(E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid (PubChem CID 103022373) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid
PubChem CID103022373
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid
SMILESCOC(C)(C)C(=O)Nc1ccc(/C=C/C(=O)O)c(C)c1
InChIInChI=1S/C15H19NO4/c1-10-9-12(16-14(19)15(2,3)20-4)7-5-11(10)6-8-13(17)18/h5-9H,1-4H3,(H,16,19)(H,17,18)/b8-6+
InChIKeyNUBQBVHLIDSEMA-SOFGYWHQSA-N
XLogP2.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid
CID 82236981
3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 54971431
(E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid
CID 109374939
N-(4-amino-3-methylphenyl)-2-methoxy-2-methylpropanamide
CID 103017832
(E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 94230826
(E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid
CID 109374942
(E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 109374945
(E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 103022386
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
(E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781376
3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid
CID 76937084
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid (CID 103022373) is (E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid is COC(C)(C)C(=O)Nc1ccc(/C=C/C(=O)O)c(C)c1.
What is the InChIKey of (E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid?
The InChIKey is NUBQBVHLIDSEMA-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-9-12(16-14(19)15(2,3)20-4)7-5-11(10)6-8-13(17)18/h5-9H,1-4H3,(H,16,19)(H,17,18)/b8-6+.
What are the key properties of (E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid?
(E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 103022373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).