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

C17H23NO6S — CID 55306777

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H23NO6S/c1-13-4-2-5-15(10-13)23-8-3-6-17(20)24-11-16(19)18-14-7-9-25(21,22)12-14/h2,4-5,10,14H,3,6-9,11-12H2,1H3,(H,18,19)
InChIKeyQXXCYCJNKYZHQI-UHFFFAOYSA-N
MW369.44 g/mol
LogP1.00
Rot. Bonds8

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

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate (PubChem CID 55306777) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
PubChem CID55306777
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H23NO6S/c1-13-4-2-5-15(10-13)23-8-3-6-17(20)24-11-16(19)18-14-7-9-25(21,22)12-14/h2,4-5,10,14H,3,6-9,11-12H2,1H3,(H,18,19)
InChIKeyQXXCYCJNKYZHQI-UHFFFAOYSA-N
XLogP1.00
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide
CID 46558987
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 7868608
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148036
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803774
N-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide
CID 4733336
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 7090744
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55306071
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684246
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide
CID 26633008
2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 106485172
2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474
2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4805342

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate (CID 55306777) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate is Cc1cccc(OCCCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The InChIKey is QXXCYCJNKYZHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-13-4-2-5-15(10-13)23-8-3-6-17(20)24-11-16(19)18-14-7-9-25(21,22)12-14/h2,4-5,10,14H,3,6-9,11-12H2,1H3,(H,18,19).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate has a molecular weight of 369.44 g/mol, XLogP of 1.00, 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-(3-methylphenoxy)butanoate is sourced from PubChem (CID 55306777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).