2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid

C13H17NO3S — CID 81222480

IUPAC2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCN(C(=O)CSC(C)(C)C(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO3S/c1-13(2,12(16)17)18-9-11(15)14(3)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,16,17)
InChIKeyNVCNKNXFALOAJQ-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.25
Rot. Bonds5

About 2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid

2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 81222480) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID81222480
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCN(C(=O)CSC(C)(C)C(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO3S/c1-13(2,12(16)17)18-9-11(15)14(3)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,16,17)
InChIKeyNVCNKNXFALOAJQ-UHFFFAOYSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
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2-methyl-2-[methyl-[2-(N-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 62822694
N,4,4-trimethyl-3-oxo-N-phenylpentanamide
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N-methyl-N-phenyl-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 95899111
N-methyl-2-(2-phenoxyethylsulfanyl)-N-phenylacetamide
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2-(2-aminobutylsulfanyl)-N-methyl-N-phenylacetamide
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4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid
CID 104698113
[2-(N-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
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2-[ethyl-[2-(N-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 62821021

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 81222480) is 2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid is CN(C(=O)CSC(C)(C)C(=O)O)c1ccccc1.
What is the InChIKey of 2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is NVCNKNXFALOAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(2,12(16)17)18-9-11(15)14(3)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 81222480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).