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

C15H19NO5S — CID 16520857

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-phenylpropanoate
SMILESO=C(COC(=O)CCc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H19NO5S/c17-14(16-13-8-9-22(19,20)11-13)10-21-15(18)7-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,16,17)
InChIKeyPAJOTGWGJGYBQE-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.47
Rot. Bonds6

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

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-phenylpropanoate (PubChem CID 16520857) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-phenylpropanoate
PubChem CID16520857
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-phenylpropanoate
SMILESO=C(COC(=O)CCc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H19NO5S/c17-14(16-13-8-9-22(19,20)11-13)10-21-15(18)7-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,16,17)
InChIKeyPAJOTGWGJGYBQE-UHFFFAOYSA-N
XLogP0.47
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-phenylpropanoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-phenylpropanoate (CID 16520857) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-phenylpropanoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-phenylpropanoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-phenylpropanoate is O=C(COC(=O)CCc1ccccc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-phenylpropanoate?
The InChIKey is PAJOTGWGJGYBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c17-14(16-13-8-9-22(19,20)11-13)10-21-15(18)7-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,16,17).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-phenylpropanoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-phenylpropanoate has a molecular weight of 325.39 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-phenylpropanoate is sourced from PubChem (CID 16520857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).