2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid

C16H23NO3S — CID 60933601

IUPAC2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid
SMILESCCSc1ccccc1NC(=O)CC(CC)(CC)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-4-16(5-2,15(19)20)11-14(18)17-12-9-7-8-10-13(12)21-6-3/h7-10H,4-6,11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeySAEUNBQSNVFZQO-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.02
Rot. Bonds8

About 2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid

2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid (PubChem CID 60933601) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid
PubChem CID60933601
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid
SMILESCCSc1ccccc1NC(=O)CC(CC)(CC)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-4-16(5-2,15(19)20)11-14(18)17-12-9-7-8-10-13(12)21-6-3/h7-10H,4-6,11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeySAEUNBQSNVFZQO-UHFFFAOYSA-N
XLogP4.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(diethylcarbamoyl)anilino]-2,2-diethyl-4-oxobutanoic acid
CID 47704268
N-(2-ethylsulfanylphenyl)but-3-enamide
CID 162691877
2,2-diethyl-4-[(2-methyl-3-pyridinyl)amino]-4-oxobutanoic acid
CID 79041968
2,2-diethyl-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoic acid
CID 78948228
2-amino-N-(2-ethylsulfanylphenyl)-3-methylbutanamide
CID 54862879
ethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate
CID 61061323
N-(2-ethylsulfanylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 46763178
2-bromo-N-(2-ethylsulfanylphenyl)propanamide
CID 107904096
N-(2-ethylsulfanylphenyl)-2-thiophen-2-ylacetamide
CID 94624110
N-(2-ethylsulfanylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 92684443
N-(2-ethylsulfanylphenyl)-2-methylsulfanylbenzamide
CID 28577649
N-(2-ethylsulfanylphenyl)-2-iodobenzamide
CID 47310864

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid (CID 60933601) is 2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid is CCSc1ccccc1NC(=O)CC(CC)(CC)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid?
The InChIKey is SAEUNBQSNVFZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-4-16(5-2,15(19)20)11-14(18)17-12-9-7-8-10-13(12)21-6-3/h7-10H,4-6,11H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid?
2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid has a molecular weight of 309.43 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-(2-ethylsulfanylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 60933601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).