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

C20H27NO4S — CID 20553103

IUPACmethyl 2-(N-[2-(cyclohexanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)acetate
SMILESCOC(=O)CN(C(=O)CSC(=O)C1CCCCC1)c1c(C)cccc1C
InChIInChI=1S/C20H27NO4S/c1-14-8-7-9-15(2)19(14)21(12-18(23)25-3)17(22)13-26-20(24)16-10-5-4-6-11-16/h7-9,16H,4-6,10-13H2,1-3H3
InChIKeyAEIPBOYUNJDZRK-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.65
Rot. Bonds6

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

methyl 2-(N-[2-(cyclohexanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)acetate (PubChem CID 20553103) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is methyl 2-(N-[2-(cyclohexanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-[2-(cyclohexanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)acetate
PubChem CID20553103
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Namemethyl 2-(N-[2-(cyclohexanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)acetate
SMILESCOC(=O)CN(C(=O)CSC(=O)C1CCCCC1)c1c(C)cccc1C
InChIInChI=1S/C20H27NO4S/c1-14-8-7-9-15(2)19(14)21(12-18(23)25-3)17(22)13-26-20(24)16-10-5-4-6-11-16/h7-9,16H,4-6,10-13H2,1-3H3
InChIKeyAEIPBOYUNJDZRK-UHFFFAOYSA-N
XLogP3.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.65
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-(cyclohexanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)acetate?
The IUPAC name of methyl 2-(N-[2-(cyclohexanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)acetate (CID 20553103) is methyl 2-(N-[2-(cyclohexanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)acetate.
What is the SMILES notation for methyl 2-(N-[2-(cyclohexanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)acetate?
The canonical SMILES for methyl 2-(N-[2-(cyclohexanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)acetate is COC(=O)CN(C(=O)CSC(=O)C1CCCCC1)c1c(C)cccc1C.
What is the InChIKey of methyl 2-(N-[2-(cyclohexanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)acetate?
The InChIKey is AEIPBOYUNJDZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-14-8-7-9-15(2)19(14)21(12-18(23)25-3)17(22)13-26-20(24)16-10-5-4-6-11-16/h7-9,16H,4-6,10-13H2,1-3H3.
What are the key properties of methyl 2-(N-[2-(cyclohexanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)acetate?
methyl 2-(N-[2-(cyclohexanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)acetate has a molecular weight of 377.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-[2-(cyclohexanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)acetate is sourced from PubChem (CID 20553103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).