4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobutanoic acid

C9H15NO5S — CID 43399759

IUPAC4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)CCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO5S/c1-10(8(11)2-3-9(12)13)7-4-5-16(14,15)6-7/h7H,2-6H2,1H3,(H,12,13)
InChIKeyQEPGVGLNDTVUMD-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.50
Rot. Bonds4

About 4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobutanoic acid

4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobutanoic acid (PubChem CID 43399759) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobutanoic acid
PubChem CID43399759
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)CCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO5S/c1-10(8(11)2-3-9(12)13)7-4-5-16(14,15)6-7/h7H,2-6H2,1H3,(H,12,13)
InChIKeyQEPGVGLNDTVUMD-UHFFFAOYSA-N
XLogP-0.50
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobutanoic acid (CID 43399759) is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobutanoic acid is CN(C(=O)CCC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobutanoic acid?
The InChIKey is QEPGVGLNDTVUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-10(8(11)2-3-9(12)13)7-4-5-16(14,15)6-7/h7H,2-6H2,1H3,(H,12,13).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobutanoic acid?
4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobutanoic acid has a molecular weight of 249.29 g/mol, XLogP of -0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 43399759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).