4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid

C12H11NO5 — CID 53395773

IUPAC4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H11NO5/c14-10(5-6-11(15)16)13-9-3-1-8(2-4-9)7-12(17)18/h1-6H,7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyUAOGFUKVZLSGIW-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.89
Rot. Bonds5

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

4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 53395773) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
PubChem CID53395773
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H11NO5/c14-10(5-6-11(15)16)13-9-3-1-8(2-4-9)7-12(17)18/h1-6H,7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyUAOGFUKVZLSGIW-UHFFFAOYSA-N
XLogP0.89
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-(carboxymethyl)anilino]-4-oxobut-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

4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid
CID 126969715
(Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid
CID 18877701
(Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid
CID 157202015
2-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenyl]acetic acid
CID 12818880
(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
5-[4-(carboxymethyl)anilino]-5-oxopentanoic acid
CID 756962
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 54609782
2-[4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]phenyl]acetic acid
CID 43242110
sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641

Frequently Asked Questions

What is the IUPAC name of 4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid (CID 53395773) is 4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is UAOGFUKVZLSGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c14-10(5-6-11(15)16)13-9-3-1-8(2-4-9)7-12(17)18/h1-6H,7H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid?
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 249.22 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 53395773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).