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

C11H19NO5S — CID 3695198

IUPAC4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobutanoic acid
SMILESCCCN(C(=O)CCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO5S/c1-2-6-12(10(13)3-4-11(14)15)9-5-7-18(16,17)8-9/h9H,2-8H2,1H3,(H,14,15)
InChIKeyINCDNHSFELHSRW-UHFFFAOYSA-N
MW277.34 g/mol
LogP0.28
Rot. Bonds6

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

4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobutanoic acid (PubChem CID 3695198) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobutanoic acid
PubChem CID3695198
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobutanoic acid
SMILESCCCN(C(=O)CCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO5S/c1-2-6-12(10(13)3-4-11(14)15)9-5-7-18(16,17)8-9/h9H,2-8H2,1H3,(H,14,15)
InChIKeyINCDNHSFELHSRW-UHFFFAOYSA-N
XLogP0.28
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.28
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)-propylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobutanoic acid (CID 3695198) is 4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobutanoic acid is CCCN(C(=O)CCC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobutanoic acid?
The InChIKey is INCDNHSFELHSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-2-6-12(10(13)3-4-11(14)15)9-5-7-18(16,17)8-9/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobutanoic acid?
4-[(1,1-dioxothiolan-3-yl)-propylamino]-4-oxobutanoic acid has a molecular weight of 277.34 g/mol, XLogP of 0.28, 6 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)-propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 3695198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).