4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid

C15H18N2O4 — CID 53407470

IUPAC4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)C=CC(=O)O)cc1
InChIInChI=1S/C15H18N2O4/c1-15(2,3)17-14(21)10-4-6-11(7-5-10)16-12(18)8-9-13(19)20/h4-9H,1-3H3,(H,16,18)(H,17,21)(H,19,20)
InChIKeyMTSHPRGXXATLPV-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.79
Rot. Bonds4

About 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid

4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 53407470) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid
PubChem CID53407470
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)C=CC(=O)O)cc1
InChIInChI=1S/C15H18N2O4/c1-15(2,3)17-14(21)10-4-6-11(7-5-10)16-12(18)8-9-13(19)20/h4-9H,1-3H3,(H,16,18)(H,17,21)(H,19,20)
InChIKeyMTSHPRGXXATLPV-UHFFFAOYSA-N
XLogP1.79
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17234256
4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
(Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 54609782
(E)-4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17201190
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781
4-[(2-bromo-2-methylpropanoyl)amino]-N-tert-butylbenzamide
CID 114327520
4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid
CID 4195955
(Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 28811113
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
(E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]-1-(4-cyanophenyl)ethyl]anilino]-4-oxobut-2-enoic acid
CID 155460120

Frequently Asked Questions

What is the IUPAC name of 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid (CID 53407470) is 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid is CC(C)(C)NC(=O)c1ccc(NC(=O)C=CC(=O)O)cc1.
What is the InChIKey of 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is MTSHPRGXXATLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-15(2,3)17-14(21)10-4-6-11(7-5-10)16-12(18)8-9-13(19)20/h4-9H,1-3H3,(H,16,18)(H,17,21)(H,19,20).
What are the key properties of 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 53407470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).