4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-2-methylidene-4-oxobutanoic acid

C15H14N2O6 — CID 89164542

IUPAC4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Nc1ccc(NC(=O)/C=C\C(=O)O)cc1)C(=O)O
InChIInChI=1S/C15H14N2O6/c1-9(15(22)23)8-13(19)17-11-4-2-10(3-5-11)16-12(18)6-7-14(20)21/h2-7H,1,8H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/b7-6-
InChIKeyZZORQNCPCOEDAU-SREVYHEPSA-N
MW318.29 g/mol
LogP1.24
Rot. Bonds7

About 4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-2-methylidene-4-oxobutanoic acid

4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-2-methylidene-4-oxobutanoic acid (PubChem CID 89164542) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is 4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-2-methylidene-4-oxobutanoic acid
PubChem CID89164542
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Nc1ccc(NC(=O)/C=C\C(=O)O)cc1)C(=O)O
InChIInChI=1S/C15H14N2O6/c1-9(15(22)23)8-13(19)17-11-4-2-10(3-5-11)16-12(18)6-7-14(20)21/h2-7H,1,8H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/b7-6-
InChIKeyZZORQNCPCOEDAU-SREVYHEPSA-N
XLogP1.24
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-2-methylidene-4-oxobutanoic 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)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid
CID 17202441
4-(4-anilinoanilino)-2-methylidene-4-oxobutanoic acid
CID 19795358
4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid
CID 126969715
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641
(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
CID 92856125
2-aminoethanol;4-(4-methylanilino)-2-methylidene-4-oxobutanoic acid
CID 13342238
4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid
CID 745490

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-2-methylidene-4-oxobutanoic acid (CID 89164542) is 4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)Nc1ccc(NC(=O)/C=C\C(=O)O)cc1)C(=O)O.
What is the InChIKey of 4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-2-methylidene-4-oxobutanoic acid?
The InChIKey is ZZORQNCPCOEDAU-SREVYHEPSA-N. The full InChI is InChI=1S/C15H14N2O6/c1-9(15(22)23)8-13(19)17-11-4-2-10(3-5-11)16-12(18)6-7-14(20)21/h2-7H,1,8H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/b7-6-.
What are the key properties of 4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-2-methylidene-4-oxobutanoic acid?
4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-2-methylidene-4-oxobutanoic acid has a molecular weight of 318.29 g/mol, XLogP of 1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 89164542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).