2-[(1,1-dioxothiolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid

C11H19NO5S — CID 43467580

IUPAC2-[(1,1-dioxothiolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H19NO5S/c1-11(2,3)8(10(14)15)12-9(13)7-4-5-18(16,17)6-7/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyZZXSGINAQLONSA-UHFFFAOYSA-N
MW277.34 g/mol
LogP0.04
Rot. Bonds3

About 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid

2-[(1,1-dioxothiolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 43467580) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid
PubChem CID43467580
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name2-[(1,1-dioxothiolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H19NO5S/c1-11(2,3)8(10(14)15)12-9(13)7-4-5-18(16,17)6-7/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyZZXSGINAQLONSA-UHFFFAOYSA-N
XLogP0.04
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid (CID 43467580) is 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)C1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is ZZXSGINAQLONSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-11(2,3)8(10(14)15)12-9(13)7-4-5-18(16,17)6-7/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
2-[(1,1-dioxothiolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 277.34 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 43467580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).