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

C9H17NO4S — CID 20986231

IUPAC4-[(1,1-dioxothiolan-3-yl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO4S/c1-10(5-2-3-9(11)12)8-4-6-15(13,14)7-8/h8H,2-7H2,1H3,(H,11,12)
InChIKeyJSNOTFOVSBUTTK-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.03
Rot. Bonds5

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

4-[(1,1-dioxothiolan-3-yl)-methylamino]butanoic acid (PubChem CID 20986231) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-methylamino]butanoic acid
PubChem CID20986231
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO4S/c1-10(5-2-3-9(11)12)8-4-6-15(13,14)7-8/h8H,2-7H2,1H3,(H,11,12)
InChIKeyJSNOTFOVSBUTTK-UHFFFAOYSA-N
XLogP-0.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.03
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]butanoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]butanoic acid (CID 20986231) is 4-[(1,1-dioxothiolan-3-yl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-methylamino]butanoic acid is CN(CCCC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-methylamino]butanoic acid?
The InChIKey is JSNOTFOVSBUTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-10(5-2-3-9(11)12)8-4-6-15(13,14)7-8/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-methylamino]butanoic acid?
4-[(1,1-dioxothiolan-3-yl)-methylamino]butanoic acid has a molecular weight of 235.30 g/mol, XLogP of -0.03, 5 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]butanoic acid is sourced from PubChem (CID 20986231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).