2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid

C12H15NO4S — CID 24706009

IUPAC2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCOc1cccc(NC(=O)CSC(C)C(=O)O)c1
InChIInChI=1S/C12H15NO4S/c1-8(12(15)16)18-7-11(14)13-9-4-3-5-10(6-9)17-2/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyTYYVULFMUQPQIU-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.84
Rot. Bonds6

About 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid

2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 24706009) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID24706009
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCOc1cccc(NC(=O)CSC(C)C(=O)O)c1
InChIInChI=1S/C12H15NO4S/c1-8(12(15)16)18-7-11(14)13-9-4-3-5-10(6-9)17-2/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyTYYVULFMUQPQIU-UHFFFAOYSA-N
XLogP1.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-fluorophenyl)ethylsulfanyl]-N-(3-methoxyphenyl)acetamide
CID 47023736
2-[[2-(3-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468312
4-hydroxy-N-(3-methoxyphenyl)pentanamide
CID 79017987
methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate
CID 124506827
2-(2-bromophenyl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 92513721
2-(hydroxyamino)-N-(3-methoxyphenyl)acetamide
CID 12611733
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237443
N-(3-methoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 7799539
N-(3-methoxyphenyl)-2-[(3-methyl-2-propan-2-ylbutyl)amino]acetamide
CID 102905462
2-(2-aminobutylsulfanyl)-N-(3-methoxyphenyl)acetamide
CID 66231284
2-(2-acetamidophenyl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 126181557
2-[[3-(3-methoxyanilino)-3-oxopropyl]-methylamino]propanoic acid;hydrochloride
CID 119913523

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 24706009) is 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid is COc1cccc(NC(=O)CSC(C)C(=O)O)c1.
What is the InChIKey of 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is TYYVULFMUQPQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8(12(15)16)18-7-11(14)13-9-4-3-5-10(6-9)17-2/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid?
2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 24706009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).