(2S)-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid

C9H15NO5S — CID 24744942

IUPAC(2S)-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H15NO5S/c1-5(2)6(7(11)12)10-8(13)9(3,4)16(10,14)15/h5-6H,1-4H3,(H,11,12)/t6-/m0/s1
InChIKeyPLVHSZXDHCQEKQ-LURJTMIESA-N
MW249.29 g/mol
LogP0.05
Rot. Bonds3

About (2S)-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid

(2S)-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid (PubChem CID 24744942) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is (2S)-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid
PubChem CID24744942
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name(2S)-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H15NO5S/c1-5(2)6(7(11)12)10-8(13)9(3,4)16(10,14)15/h5-6H,1-4H3,(H,11,12)/t6-/m0/s1
InChIKeyPLVHSZXDHCQEKQ-LURJTMIESA-N
XLogP0.05
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid (CID 24744942) is (2S)-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of (2S)-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid?
The InChIKey is PLVHSZXDHCQEKQ-LURJTMIESA-N. The full InChI is InChI=1S/C9H15NO5S/c1-5(2)6(7(11)12)10-8(13)9(3,4)16(10,14)15/h5-6H,1-4H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid?
(2S)-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid has a molecular weight of 249.29 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 24744942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).