2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid

C10H17NO5S — CID 79874925

IUPAC2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid
SMILESCCCC(CN1C(=O)C(C)(C)S1(=O)=O)C(=O)O
InChIInChI=1S/C10H17NO5S/c1-4-5-7(8(12)13)6-11-9(14)10(2,3)17(11,15)16/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyKBNMYQUOOOTBQX-UHFFFAOYSA-N
MW263.31 g/mol
LogP0.44
Rot. Bonds5

About 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid

2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid (PubChem CID 79874925) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid.

Molecular Properties

Compound Name2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid
PubChem CID79874925
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid
SMILESCCCC(CN1C(=O)C(C)(C)S1(=O)=O)C(=O)O
InChIInChI=1S/C10H17NO5S/c1-4-5-7(8(12)13)6-11-9(14)10(2,3)17(11,15)16/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyKBNMYQUOOOTBQX-UHFFFAOYSA-N
XLogP0.44
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid?
The IUPAC name of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid (CID 79874925) is 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid.
What is the SMILES notation for 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid?
The canonical SMILES for 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid is CCCC(CN1C(=O)C(C)(C)S1(=O)=O)C(=O)O.
What is the InChIKey of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid?
The InChIKey is KBNMYQUOOOTBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-4-5-7(8(12)13)6-11-9(14)10(2,3)17(11,15)16/h7H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid?
2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid has a molecular weight of 263.31 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid is sourced from PubChem (CID 79874925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).