4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoic acid

C11H19NO5S2 — CID 43360169

IUPAC4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CSC1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO5S2/c1-12(5-2-3-11(14)15)10(13)7-18-9-4-6-19(16,17)8-9/h9H,2-8H2,1H3,(H,14,15)
InChIKeyPACSUIXJDMQVPR-UHFFFAOYSA-N
MW309.41 g/mol
LogP0.23
Rot. Bonds7

About 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoic acid

4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoic acid (PubChem CID 43360169) has the molecular formula C11H19NO5S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoic acid
PubChem CID43360169
Molecular FormulaC11H19NO5S2
Molecular Weight309.41 g/mol
Exact Mass309.07
IUPAC Name4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CSC1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO5S2/c1-12(5-2-3-11(14)15)10(13)7-18-9-4-6-19(16,17)8-9/h9H,2-8H2,1H3,(H,14,15)
InChIKeyPACSUIXJDMQVPR-UHFFFAOYSA-N
XLogP0.23
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoic acid (CID 43360169) is 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)CSC1CCS(=O)(=O)C1.
What is the InChIKey of 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoic acid?
The InChIKey is PACSUIXJDMQVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S2/c1-12(5-2-3-11(14)15)10(13)7-18-9-4-6-19(16,17)8-9/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoic acid?
4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoic acid has a molecular weight of 309.41 g/mol, XLogP of 0.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoic acid is sourced from PubChem (CID 43360169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).