2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid

C12H21NO5S2 — CID 43467731

IUPAC2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)CSC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C12H21NO5S2/c1-12(2,3)10(11(15)16)13-9(14)6-19-8-4-5-20(17,18)7-8/h8,10H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyJXFLJPIVKWKOHK-UHFFFAOYSA-N
MW323.44 g/mol
LogP0.52
Rot. Bonds5

About 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid

2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 43467731) has the molecular formula C12H21NO5S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
PubChem CID43467731
Molecular FormulaC12H21NO5S2
Molecular Weight323.44 g/mol
Exact Mass323.09
IUPAC Name2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)CSC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C12H21NO5S2/c1-12(2,3)10(11(15)16)13-9(14)6-19-8-4-5-20(17,18)7-8/h8,10H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyJXFLJPIVKWKOHK-UHFFFAOYSA-N
XLogP0.52
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid (CID 43467731) is 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)CSC1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is JXFLJPIVKWKOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S2/c1-12(2,3)10(11(15)16)13-9(14)6-19-8-4-5-20(17,18)7-8/h8,10H,4-7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid?
2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 323.44 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 43467731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).