methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate

C16H21NO4S — CID 12899215

IUPACmethyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate
SMILESCOC(=O)C(C)N(C(=O)CSC(C)=O)c1c(C)cccc1C
InChIInChI=1S/C16H21NO4S/c1-10-7-6-8-11(2)15(10)17(12(3)16(20)21-5)14(19)9-22-13(4)18/h6-8,12H,9H2,1-5H3
InChIKeyQMQSAYIQNHYWKQ-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.48
Rot. Bonds5

About methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate

methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate (PubChem CID 12899215) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate
PubChem CID12899215
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Namemethyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate
SMILESCOC(=O)C(C)N(C(=O)CSC(C)=O)c1c(C)cccc1C
InChIInChI=1S/C16H21NO4S/c1-10-7-6-8-11(2)15(10)17(12(3)16(20)21-5)14(19)9-22-13(4)18/h6-8,12H,9H2,1-5H3
InChIKeyQMQSAYIQNHYWKQ-UHFFFAOYSA-N
XLogP2.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate?
The IUPAC name of methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate (CID 12899215) is methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate.
What is the SMILES notation for methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate?
The canonical SMILES for methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate is COC(=O)C(C)N(C(=O)CSC(C)=O)c1c(C)cccc1C.
What is the InChIKey of methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate?
The InChIKey is QMQSAYIQNHYWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-10-7-6-8-11(2)15(10)17(12(3)16(20)21-5)14(19)9-22-13(4)18/h6-8,12H,9H2,1-5H3.
What are the key properties of methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate?
methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate has a molecular weight of 323.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate is sourced from PubChem (CID 12899215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).