[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-phenoxybutanoate

C16H21NO6S — CID 3457529

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-phenoxybutanoate
SMILESO=C(COC(=O)CCCOc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO6S/c18-15(17-13-8-10-24(20,21)12-13)11-23-16(19)7-4-9-22-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H,17,18)
InChIKeyXCNVSEFAFKTPHV-UHFFFAOYSA-N
MW355.41 g/mol
LogP0.69
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-phenoxybutanoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-phenoxybutanoate (PubChem CID 3457529) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-phenoxybutanoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-phenoxybutanoate
PubChem CID3457529
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-phenoxybutanoate
SMILESO=C(COC(=O)CCCOc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO6S/c18-15(17-13-8-10-24(20,21)12-13)11-23-16(19)7-4-9-22-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H,17,18)
InChIKeyXCNVSEFAFKTPHV-UHFFFAOYSA-N
XLogP0.69
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-phenoxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 2850487
N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide
CID 2935977
N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenoxy)phenoxy]acetamide
CID 3129057
N-(Phenoxyacetyl)methionine
CID 3688853
N-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)acetamide
CID 4649705
2-(Carboxy((1-hydroxy-2-phenoxyethylidene)amino)methyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 96439
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2997647
N-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-2-p-tolyloxy-acetamide
CID 3129054
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 24982884
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methyl-2-(4-phenoxyphenoxy)acetamide
CID 633100
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-phenoxyphenoxy)acetamide
CID 3129052
N-(2-oxotetrahydrothiophen-3-yl)-2-phenoxybutanamide
CID 3155139

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-phenoxybutanoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-phenoxybutanoate (CID 3457529) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-phenoxybutanoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-phenoxybutanoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-phenoxybutanoate is O=C(COC(=O)CCCOc1ccccc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-phenoxybutanoate?
The InChIKey is XCNVSEFAFKTPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c18-15(17-13-8-10-24(20,21)12-13)11-23-16(19)7-4-9-22-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H,17,18).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-phenoxybutanoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-phenoxybutanoate has a molecular weight of 355.41 g/mol, XLogP of 0.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-phenoxybutanoate is sourced from PubChem (CID 3457529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).