[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate

C21H29NO7S — CID 55530189

IUPAC[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
SMILESCCCCN(C(=O)COC(=O)CCOc1ccc(C(C)=O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H29NO7S/c1-3-4-11-22(18-10-13-30(26,27)15-18)20(24)14-29-21(25)9-12-28-19-7-5-17(6-8-19)16(2)23/h5-8,18H,3-4,9-15H2,1-2H3
InChIKeyNBDRRHAZMCQZRO-UHFFFAOYSA-N
MW439.53 g/mol
LogP2.02
Rot. Bonds11

About [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate (PubChem CID 55530189) has the molecular formula C21H29NO7S and a molecular weight of 439.53 g/mol. Its IUPAC name is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
PubChem CID55530189
Molecular FormulaC21H29NO7S
Molecular Weight439.53 g/mol
Exact Mass439.17
IUPAC Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
SMILESCCCCN(C(=O)COC(=O)CCOc1ccc(C(C)=O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H29NO7S/c1-3-4-11-22(18-10-13-30(26,27)15-18)20(24)14-29-21(25)9-12-28-19-7-5-17(6-8-19)16(2)23/h5-8,18H,3-4,9-15H2,1-2H3
InChIKeyNBDRRHAZMCQZRO-UHFFFAOYSA-N
XLogP2.02
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-acetylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 55327740
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 55318159
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 41183838
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7866741
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313471
N-butyl-2-(4-cyclohexylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40722854
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 55316517
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 16533866
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 55306652
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 42974535
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 55390910

Frequently Asked Questions

What is the IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate?
The IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate (CID 55530189) is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate.
What is the SMILES notation for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate?
The canonical SMILES for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate is CCCCN(C(=O)COC(=O)CCOc1ccc(C(C)=O)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate?
The InChIKey is NBDRRHAZMCQZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO7S/c1-3-4-11-22(18-10-13-30(26,27)15-18)20(24)14-29-21(25)9-12-28-19-7-5-17(6-8-19)16(2)23/h5-8,18H,3-4,9-15H2,1-2H3.
What are the key properties of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate?
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate has a molecular weight of 439.53 g/mol, XLogP of 2.02, 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-(4-acetylphenoxy)propanoate is sourced from PubChem (CID 55530189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).