4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid

C21H24N2O4S — CID 18897003

IUPAC4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)CCC(=O)O)c2)cc1C
InChIInChI=1S/C21H24N2O4S/c1-13-7-8-17(11-14(13)2)23-21(27)15(3)28-18-6-4-5-16(12-18)22-19(24)9-10-20(25)26/h4-8,11-12,15H,9-10H2,1-3H3,(H,22,24)(H,23,27)(H,25,26)
InChIKeyFGONMJLGZPSZTP-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.23
Rot. Bonds8

About 4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid

4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 18897003) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID18897003
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)CCC(=O)O)c2)cc1C
InChIInChI=1S/C21H24N2O4S/c1-13-7-8-17(11-14(13)2)23-21(27)15(3)28-18-6-4-5-16(12-18)22-19(24)9-10-20(25)26/h4-8,11-12,15H,9-10H2,1-3H3,(H,22,24)(H,23,27)(H,25,26)
InChIKeyFGONMJLGZPSZTP-UHFFFAOYSA-N
XLogP4.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]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

4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897042
4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897016
4-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-4-oxobutanoic acid
CID 22786241
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316560
N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907863
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 19629753
4-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18895413
4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid
CID 18897156
N-[3-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylphenyl]butanamide
CID 18912418
N-(3-methylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 18905851
4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897010
4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897165

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid (CID 18897003) is 4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid is Cc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)CCC(=O)O)c2)cc1C.
What is the InChIKey of 4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is FGONMJLGZPSZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-13-7-8-17(11-14(13)2)23-21(27)15(3)28-18-6-4-5-16(12-18)22-19(24)9-10-20(25)26/h4-8,11-12,15H,9-10H2,1-3H3,(H,22,24)(H,23,27)(H,25,26).
What are the key properties of 4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 400.50 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 18897003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).