(2R)-2-(4,4-diethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid

C11H19NO5S — CID 24745096

IUPAC(2R)-2-(4,4-diethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid
SMILESCCC1(CC)C(=O)N([C@@H](C(=O)O)C(C)C)S1(=O)=O
InChIInChI=1S/C11H19NO5S/c1-5-11(6-2)10(15)12(18(11,16)17)8(7(3)4)9(13)14/h7-8H,5-6H2,1-4H3,(H,13,14)/t8-/m1/s1
InChIKeyVXZAEXCEMFOPPL-MRVPVSSYSA-N
MW277.34 g/mol
LogP0.83
Rot. Bonds5

About (2R)-2-(4,4-diethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid

(2R)-2-(4,4-diethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid (PubChem CID 24745096) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is (2R)-2-(4,4-diethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(4,4-diethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid
PubChem CID24745096
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name(2R)-2-(4,4-diethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid
SMILESCCC1(CC)C(=O)N([C@@H](C(=O)O)C(C)C)S1(=O)=O
InChIInChI=1S/C11H19NO5S/c1-5-11(6-2)10(15)12(18(11,16)17)8(7(3)4)9(13)14/h7-8H,5-6H2,1-4H3,(H,13,14)/t8-/m1/s1
InChIKeyVXZAEXCEMFOPPL-MRVPVSSYSA-N
XLogP0.83
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4,4-diethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-(4,4-diethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid (CID 24745096) is (2R)-2-(4,4-diethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-(4,4-diethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-(4,4-diethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid is CCC1(CC)C(=O)N([C@@H](C(=O)O)C(C)C)S1(=O)=O.
What is the InChIKey of (2R)-2-(4,4-diethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid?
The InChIKey is VXZAEXCEMFOPPL-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-5-11(6-2)10(15)12(18(11,16)17)8(7(3)4)9(13)14/h7-8H,5-6H2,1-4H3,(H,13,14)/t8-/m1/s1.
What are the key properties of (2R)-2-(4,4-diethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid?
(2R)-2-(4,4-diethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid has a molecular weight of 277.34 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4,4-diethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 24745096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).