methyl 2-(N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate

C18H25NO4S — CID 20553098

IUPACmethyl 2-(N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate
SMILESCOC(=O)CN(C(=O)CSC(=O)C(C)(C)C)c1c(C)cccc1C
InChIInChI=1S/C18H25NO4S/c1-12-8-7-9-13(2)16(12)19(10-15(21)23-6)14(20)11-24-17(22)18(3,4)5/h7-9H,10-11H2,1-6H3
InChIKeyBMSMOICZOZEKNV-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.12
Rot. Bonds5

About methyl 2-(N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate

methyl 2-(N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate (PubChem CID 20553098) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is methyl 2-(N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate
PubChem CID20553098
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Namemethyl 2-(N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate
SMILESCOC(=O)CN(C(=O)CSC(=O)C(C)(C)C)c1c(C)cccc1C
InChIInChI=1S/C18H25NO4S/c1-12-8-7-9-13(2)16(12)19(10-15(21)23-6)14(20)11-24-17(22)18(3,4)5/h7-9H,10-11H2,1-6H3
InChIKeyBMSMOICZOZEKNV-UHFFFAOYSA-N
XLogP3.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.12
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-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate?
The IUPAC name of methyl 2-(N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate (CID 20553098) is methyl 2-(N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate.
What is the SMILES notation for methyl 2-(N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate?
The canonical SMILES for methyl 2-(N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate is COC(=O)CN(C(=O)CSC(=O)C(C)(C)C)c1c(C)cccc1C.
What is the InChIKey of methyl 2-(N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate?
The InChIKey is BMSMOICZOZEKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-12-8-7-9-13(2)16(12)19(10-15(21)23-6)14(20)11-24-17(22)18(3,4)5/h7-9H,10-11H2,1-6H3.
What are the key properties of methyl 2-(N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate?
methyl 2-(N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate has a molecular weight of 351.47 g/mol, XLogP of 3.12, 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-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate is sourced from PubChem (CID 20553098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).