[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate

C20H29NO7S — CID 55318159

IUPAC[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
SMILESCCCCN(C(=O)COC(=O)CCOc1ccccc1OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H29NO7S/c1-3-4-11-21(16-10-13-29(24,25)15-16)19(22)14-28-20(23)9-12-27-18-8-6-5-7-17(18)26-2/h5-8,16H,3-4,9-15H2,1-2H3
InChIKeyQXVRAUMSOUEFNO-UHFFFAOYSA-N
MW427.52 g/mol
LogP1.82
Rot. Bonds11

About [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate (PubChem CID 55318159) has the molecular formula C20H29NO7S and a molecular weight of 427.52 g/mol. Its IUPAC name is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate.

Molecular Properties

Compound Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
PubChem CID55318159
Molecular FormulaC20H29NO7S
Molecular Weight427.52 g/mol
Exact Mass427.17
IUPAC Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
SMILESCCCCN(C(=O)COC(=O)CCOc1ccccc1OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H29NO7S/c1-3-4-11-21(16-10-13-29(24,25)15-16)19(22)14-28-20(23)9-12-27-18-8-6-5-7-17(18)26-2/h5-8,16H,3-4,9-15H2,1-2H3
InChIKeyQXVRAUMSOUEFNO-UHFFFAOYSA-N
XLogP1.82
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 55530189
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 55316517
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 55322272
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 134060267
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320387
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 18133926
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 42974535
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42970699
[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 42985689
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7866741
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide
CID 7079618
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7808044

Frequently Asked Questions

What is the IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate?
The IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate (CID 55318159) is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate.
What is the SMILES notation for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate?
The canonical SMILES for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate is CCCCN(C(=O)COC(=O)CCOc1ccccc1OC)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate?
The InChIKey is QXVRAUMSOUEFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO7S/c1-3-4-11-21(16-10-13-29(24,25)15-16)19(22)14-28-20(23)9-12-27-18-8-6-5-7-17(18)26-2/h5-8,16H,3-4,9-15H2,1-2H3.
What are the key properties of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate?
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate has a molecular weight of 427.52 g/mol, XLogP of 1.82, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate is sourced from PubChem (CID 55318159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).