[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate

C20H29NO7S — CID 16501238

IUPAC[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCCCN(C(=O)COC(=O)c1ccc(OC(C)C)c(OC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H29NO7S/c1-5-9-21(16-8-10-29(24,25)13-16)19(22)12-27-20(23)15-6-7-17(28-14(2)3)18(11-15)26-4/h6-7,11,14,16H,5,8-10,12-13H2,1-4H3
InChIKeySTBZVCPKJJBLPG-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.06
Rot. Bonds9

About [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate

[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate (PubChem CID 16501238) has the molecular formula C20H29NO7S and a molecular weight of 427.52 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
PubChem CID16501238
Molecular FormulaC20H29NO7S
Molecular Weight427.52 g/mol
Exact Mass427.17
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCCCN(C(=O)COC(=O)c1ccc(OC(C)C)c(OC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H29NO7S/c1-5-9-21(16-8-10-29(24,25)13-16)19(22)12-27-20(23)15-6-7-17(28-14(2)3)18(11-15)26-4/h6-7,11,14,16H,5,8-10,12-13H2,1-4H3
InChIKeySTBZVCPKJJBLPG-UHFFFAOYSA-N
XLogP2.06
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate with MolForge

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991791
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790146
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702651
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42970699
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 55326224
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7866741
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523166
[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] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate
CID 43044491
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313471
2-(4-acetylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 55327740
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 6600330

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate (CID 16501238) is [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate is CCCN(C(=O)COC(=O)c1ccc(OC(C)C)c(OC)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The InChIKey is STBZVCPKJJBLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO7S/c1-5-9-21(16-8-10-29(24,25)13-16)19(22)12-27-20(23)15-6-7-17(28-14(2)3)18(11-15)26-4/h6-7,11,14,16H,5,8-10,12-13H2,1-4H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate has a molecular weight of 427.52 g/mol, XLogP of 2.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate is sourced from PubChem (CID 16501238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).