[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate

C18H25NO8S — CID 8013607

IUPAC[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C18H25NO8S/c1-18(5-6-28(22,23)11-18)19-15(20)10-27-16(21)9-12-7-13(24-2)17(26-4)14(8-12)25-3/h7-8H,5-6,9-11H2,1-4H3,(H,19,20)/t18-/m0/s1
InChIKeyQTRSZCGHOHUASY-SFHVURJKSA-N
MW415.46 g/mol
LogP0.49
Rot. Bonds8

About [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 8013607) has the molecular formula C18H25NO8S and a molecular weight of 415.46 g/mol. Its IUPAC name is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID8013607
Molecular FormulaC18H25NO8S
Molecular Weight415.46 g/mol
Exact Mass415.13
IUPAC Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C18H25NO8S/c1-18(5-6-28(22,23)11-18)19-15(20)10-27-16(21)9-12-7-13(24-2)17(26-4)14(8-12)25-3/h7-8H,5-6,9-11H2,1-4H3,(H,19,20)/t18-/m0/s1
InChIKeyQTRSZCGHOHUASY-SFHVURJKSA-N
XLogP0.49
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate with MolForge

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Related Compounds

N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18081197
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011225
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616439
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7755716
[2-(cyclopropylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2365804
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704746
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503486
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 4528014
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 8821291
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708036
3,5-dichloro-4-methoxy-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 51924106
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2573383

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 8013607) is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)OCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc(OC)c1OC.
What is the InChIKey of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is QTRSZCGHOHUASY-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25NO8S/c1-18(5-6-28(22,23)11-18)19-15(20)10-27-16(21)9-12-7-13(24-2)17(26-4)14(8-12)25-3/h7-8H,5-6,9-11H2,1-4H3,(H,19,20)/t18-/m0/s1.
What are the key properties of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 415.46 g/mol, XLogP of 0.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 8013607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).