2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-ethylbutanoic acid

C12H23NO4S — CID 62270845

IUPAC2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CN(C)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C12H23NO4S/c1-4-12(5-2,11(14)15)9-13(3)10-6-7-18(16,17)8-10/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyLBUCEYPGEJDHIG-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.00
Rot. Bonds6

About 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-ethylbutanoic acid

2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-ethylbutanoic acid (PubChem CID 62270845) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-ethylbutanoic acid
PubChem CID62270845
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CN(C)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C12H23NO4S/c1-4-12(5-2,11(14)15)9-13(3)10-6-7-18(16,17)8-10/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyLBUCEYPGEJDHIG-UHFFFAOYSA-N
XLogP1.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-ethylbutanoic acid (CID 62270845) is 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CN(C)C1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is LBUCEYPGEJDHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-4-12(5-2,11(14)15)9-13(3)10-6-7-18(16,17)8-10/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-ethylbutanoic acid?
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 277.39 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 62270845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).