4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid

C14H16N2O4 — CID 76930790

IUPAC4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCc1ccc(N(C)C(=O)NC(=O)C=CC(=O)O)c(C)c1
InChIInChI=1S/C14H16N2O4/c1-9-4-5-11(10(2)8-9)16(3)14(20)15-12(17)6-7-13(18)19/h4-8H,1-3H3,(H,18,19)(H,15,17,20)
InChIKeyACAHTGOXKOYHFA-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.62
Rot. Bonds3

About 4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid

4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid (PubChem CID 76930790) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid
PubChem CID76930790
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCc1ccc(N(C)C(=O)NC(=O)C=CC(=O)O)c(C)c1
InChIInChI=1S/C14H16N2O4/c1-9-4-5-11(10(2)8-9)16(3)14(20)15-12(17)6-7-13(18)19/h4-8H,1-3H3,(H,18,19)(H,15,17,20)
InChIKeyACAHTGOXKOYHFA-UHFFFAOYSA-N
XLogP1.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-1-(2,4-dimethylphenyl)-1-methylurea
CID 115695066
2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]butanoic acid
CID 62002129
2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 62003259
(2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 63717377
4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxybutanoic acid
CID 103159203
N-(2,4-dimethylphenyl)-3-hydroxy-N-methylpropanamide
CID 115138834
ethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate
CID 115138496
3-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 66030256
4-amino-N-(2,4-dimethylphenyl)-N,2,2-trimethylbutanamide
CID 115156953
2-methyl-2-(N,2,4-trimethylanilino)propanoic acid
CID 114988793
N-(2,4-dimethylphenyl)-4-hydroxy-N-methylbutanamide
CID 79193265
(E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid
CID 115237184

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid (CID 76930790) is 4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid is Cc1ccc(N(C)C(=O)NC(=O)C=CC(=O)O)c(C)c1.
What is the InChIKey of 4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is ACAHTGOXKOYHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9-4-5-11(10(2)8-9)16(3)14(20)15-12(17)6-7-13(18)19/h4-8H,1-3H3,(H,18,19)(H,15,17,20).
What are the key properties of 4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid?
4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 276.29 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76930790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).