4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid

C22H26N2O4S — CID 18897165

IUPAC4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCCC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C22H26N2O4S/c1-4-18(22(28)24-21-14(2)7-5-8-15(21)3)29-17-10-6-9-16(13-17)23-19(25)11-12-20(26)27/h5-10,13,18H,4,11-12H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)
InChIKeyGKKSWYXVQAIGMN-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.62
Rot. Bonds9

About 4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid

4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 18897165) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID18897165
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCCC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C22H26N2O4S/c1-4-18(22(28)24-21-14(2)7-5-8-15(21)3)29-17-10-6-9-16(13-17)23-19(25)11-12-20(26)27/h5-10,13,18H,4,11-12H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)
InChIKeyGKKSWYXVQAIGMN-UHFFFAOYSA-N
XLogP4.62
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid
CID 18897156
N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907161
4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid
CID 18898879
4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18898889
4-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897163
2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide
CID 18901661
2-(3-acetamidophenyl)sulfanyl-N-(2-methylphenyl)butanamide
CID 18901098
N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903101
2,3,4,5-tetrachloro-6-[[3-[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896017
4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897003
N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 18902989
N-naphthalen-1-yl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906005

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid (CID 18897165) is 4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid is CCC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of 4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is GKKSWYXVQAIGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-4-18(22(28)24-21-14(2)7-5-8-15(21)3)29-17-10-6-9-16(13-17)23-19(25)11-12-20(26)27/h5-10,13,18H,4,11-12H2,1-3H3,(H,23,25)(H,24,28)(H,26,27).
What are the key properties of 4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 414.53 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 18897165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).