4-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid

C20H22N2O4S — CID 22786329

IUPAC4-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESCc1cccc(NC(=O)CSc2ccc(NC(=O)CCC(=O)O)cc2)c1C
InChIInChI=1S/C20H22N2O4S/c1-13-4-3-5-17(14(13)2)22-19(24)12-27-16-8-6-15(7-9-16)21-18(23)10-11-20(25)26/h3-9H,10-12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyXMYLVCMDKALKHT-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.84
Rot. Bonds8

About 4-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid

4-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 22786329) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID22786329
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name4-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESCc1cccc(NC(=O)CSc2ccc(NC(=O)CCC(=O)O)cc2)c1C
InChIInChI=1S/C20H22N2O4S/c1-13-4-3-5-17(14(13)2)22-19(24)12-27-16-8-6-15(7-9-16)21-18(23)10-11-20(25)26/h3-9H,10-12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyXMYLVCMDKALKHT-UHFFFAOYSA-N
XLogP3.84
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-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

2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785489
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
N-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]pentanamide
CID 18903036
4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786345
2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 864327
N-(2,3-dimethylphenyl)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetamide
CID 7228913
3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 18897120
4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897066
N-(2,3-dimethylphenyl)-4-oxopentanamide
CID 60636238
N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 22781306
N-(2,6-dimethylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712494
4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897062

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid (CID 22786329) is 4-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid is Cc1cccc(NC(=O)CSc2ccc(NC(=O)CCC(=O)O)cc2)c1C.
What is the InChIKey of 4-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is XMYLVCMDKALKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13-4-3-5-17(14(13)2)22-19(24)12-27-16-8-6-15(7-9-16)21-18(23)10-11-20(25)26/h3-9H,10-12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 4-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
4-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 386.47 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 22786329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).