2,2-dimethyl-4-(2-methyl-4-phenylsulfanylanilino)-4-oxobutanoic acid

C19H21NO3S — CID 119133707

IUPAC2,2-dimethyl-4-(2-methyl-4-phenylsulfanylanilino)-4-oxobutanoic acid
SMILESCc1cc(Sc2ccccc2)ccc1NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C19H21NO3S/c1-13-11-15(24-14-7-5-4-6-8-14)9-10-16(13)20-17(21)12-19(2,3)18(22)23/h4-11H,12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyCHCNQWNYXMBYMD-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.59
Rot. Bonds6

About 2,2-dimethyl-4-(2-methyl-4-phenylsulfanylanilino)-4-oxobutanoic acid

2,2-dimethyl-4-(2-methyl-4-phenylsulfanylanilino)-4-oxobutanoic acid (PubChem CID 119133707) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-methyl-4-phenylsulfanylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-methyl-4-phenylsulfanylanilino)-4-oxobutanoic acid
PubChem CID119133707
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name2,2-dimethyl-4-(2-methyl-4-phenylsulfanylanilino)-4-oxobutanoic acid
SMILESCc1cc(Sc2ccccc2)ccc1NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C19H21NO3S/c1-13-11-15(24-14-7-5-4-6-8-14)9-10-16(13)20-17(21)12-19(2,3)18(22)23/h4-11H,12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyCHCNQWNYXMBYMD-UHFFFAOYSA-N
XLogP4.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxy-2-methylpropyl)-1-methyl-3-(2-methyl-4-phenylsulfanylphenyl)urea
CID 111926146
4-amino-3-methoxy-N-(2-methyl-4-phenylsulfanylphenyl)butanamide
CID 120590312
4-(4-butoxy-2-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 119133688
4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65297764
3-methyl-N-(2-methyl-4-phenylsulfanylphenyl)pyrrolidine-1-carboxamide
CID 86877138
N-(4-fluoro-2-methylphenyl)-3-hydroxy-3-phenylbutanamide
CID 110024305
4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397068
4-[3-(difluoromethylsulfanyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133790
4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 113428627
2-amino-N-(4-tert-butyl-2-methylphenyl)acetamide
CID 82494146
3-amino-N-(4-tert-butylsulfanyl-2-methylphenyl)butanamide
CID 119765612
4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302137

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-methyl-4-phenylsulfanylanilino)-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-(2-methyl-4-phenylsulfanylanilino)-4-oxobutanoic acid (CID 119133707) is 2,2-dimethyl-4-(2-methyl-4-phenylsulfanylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(2-methyl-4-phenylsulfanylanilino)-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(2-methyl-4-phenylsulfanylanilino)-4-oxobutanoic acid is Cc1cc(Sc2ccccc2)ccc1NC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-(2-methyl-4-phenylsulfanylanilino)-4-oxobutanoic acid?
The InChIKey is CHCNQWNYXMBYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13-11-15(24-14-7-5-4-6-8-14)9-10-16(13)20-17(21)12-19(2,3)18(22)23/h4-11H,12H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2,2-dimethyl-4-(2-methyl-4-phenylsulfanylanilino)-4-oxobutanoic acid?
2,2-dimethyl-4-(2-methyl-4-phenylsulfanylanilino)-4-oxobutanoic acid has a molecular weight of 343.45 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-methyl-4-phenylsulfanylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 119133707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).