[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

C19H27NO6S — CID 46793931

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)ccc1C(C)C
InChIInChI=1S/C19H27NO6S/c1-13(2)17-6-5-16(9-14(17)3)25-11-19(22)26-10-18(21)20(4)15-7-8-27(23,24)12-15/h5-6,9,13,15H,7-8,10-12H2,1-4H3
InChIKeySWSBNAYLHNMXIY-UHFFFAOYSA-N
MW397.49 g/mol
LogP1.69
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (PubChem CID 46793931) has the molecular formula C19H27NO6S and a molecular weight of 397.49 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
PubChem CID46793931
Molecular FormulaC19H27NO6S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)ccc1C(C)C
InChIInChI=1S/C19H27NO6S/c1-13(2)17-6-5-16(9-14(17)3)25-11-19(22)26-10-18(21)20(4)15-7-8-27(23,24)12-15/h5-6,9,13,15H,7-8,10-12H2,1-4H3
InChIKeySWSBNAYLHNMXIY-UHFFFAOYSA-N
XLogP1.69
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate with MolForge

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 8013845
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598191
N-(1,1-dioxothiolan-3-yl)-2-(3-methyl-4-propan-2-ylphenoxy)-N-propylacetamide
CID 78767804
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-(2-methylpropoxy)phenoxy]acetamide
CID 23741964
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)-N-methylacetamide
CID 7090839
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 6600969
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2593847
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 26008044
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7259855
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-methylacetamide
CID 2317878
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 55318334

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (CID 46793931) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is Cc1cc(OCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)ccc1C(C)C.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The InChIKey is SWSBNAYLHNMXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6S/c1-13(2)17-6-5-16(9-14(17)3)25-11-19(22)26-10-18(21)20(4)15-7-8-27(23,24)12-15/h5-6,9,13,15H,7-8,10-12H2,1-4H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate has a molecular weight of 397.49 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 46793931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).