4-[(1,1-dioxothiolan-3-yl)amino]-2,2-diethyl-4-oxobutanoic acid

C12H21NO5S — CID 43529556

IUPAC4-[(1,1-dioxothiolan-3-yl)amino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C12H21NO5S/c1-3-12(4-2,11(15)16)7-10(14)13-9-5-6-19(17,18)8-9/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyCFMSVZMMRYWUPO-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.57
Rot. Bonds6

About 4-[(1,1-dioxothiolan-3-yl)amino]-2,2-diethyl-4-oxobutanoic acid

4-[(1,1-dioxothiolan-3-yl)amino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 43529556) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)amino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)amino]-2,2-diethyl-4-oxobutanoic acid
PubChem CID43529556
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name4-[(1,1-dioxothiolan-3-yl)amino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C12H21NO5S/c1-3-12(4-2,11(15)16)7-10(14)13-9-5-6-19(17,18)8-9/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyCFMSVZMMRYWUPO-UHFFFAOYSA-N
XLogP0.57
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)amino]-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)amino]-2,2-diethyl-4-oxobutanoic acid (CID 43529556) is 4-[(1,1-dioxothiolan-3-yl)amino]-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)amino]-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)amino]-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)NC1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)amino]-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is CFMSVZMMRYWUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-3-12(4-2,11(15)16)7-10(14)13-9-5-6-19(17,18)8-9/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)amino]-2,2-diethyl-4-oxobutanoic acid?
4-[(1,1-dioxothiolan-3-yl)amino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 291.37 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)amino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 43529556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).