(E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid

C13H14N2O4 — CID 28746437

IUPAC(E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCc1cc(C)cc(NC(=O)NC(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C13H14N2O4/c1-8-5-9(2)7-10(6-8)14-13(19)15-11(16)3-4-12(17)18/h3-7H,1-2H3,(H,17,18)(H2,14,15,16,19)/b4-3+
InChIKeyFTKNVHWMDDMRIE-ONEGZZNKSA-N
MW262.27 g/mol
LogP1.59
Rot. Bonds3

About (E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid

(E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 28746437) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is (E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID28746437
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name(E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCc1cc(C)cc(NC(=O)NC(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C13H14N2O4/c1-8-5-9(2)7-10(6-8)14-13(19)15-11(16)3-4-12(17)18/h3-7H,1-2H3,(H,17,18)(H2,14,15,16,19)/b4-3+
InChIKeyFTKNVHWMDDMRIE-ONEGZZNKSA-N
XLogP1.59
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.59
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

4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid
CID 79049167
(E)-4-[(4-iodophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 28976740
4-[(4-bromo-3-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77069396
(E)-4-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 43347448
(E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 107805868
(E)-4-[(2,4-dibromophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 109374331
4-(carboxyamino)-4-oxobut-2-enoic acid
CID 152778662
(E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid
CID 107580334
4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77069957
(E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 114257591
(E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580206
4-[(3-bromo-5-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107584192

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid (CID 28746437) is (E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid is Cc1cc(C)cc(NC(=O)NC(=O)/C=C/C(=O)O)c1.
What is the InChIKey of (E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is FTKNVHWMDDMRIE-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-8-5-9(2)7-10(6-8)14-13(19)15-11(16)3-4-12(17)18/h3-7H,1-2H3,(H,17,18)(H2,14,15,16,19)/b4-3+.
What are the key properties of (E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid?
(E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 262.27 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 28746437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).