2-[[(2-tert-butylsulfonylacetyl)amino]methyl]-2-ethylbutanoic acid

C13H25NO5S — CID 120533434

IUPAC2-[[(2-tert-butylsulfonylacetyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)CS(=O)(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H25NO5S/c1-6-13(7-2,11(16)17)9-14-10(15)8-20(18,19)12(3,4)5/h6-9H2,1-5H3,(H,14,15)(H,16,17)
InChIKeyUGFMGAWGGBCWSW-UHFFFAOYSA-N
MW307.41 g/mol
LogP1.21
Rot. Bonds7

About 2-[[(2-tert-butylsulfonylacetyl)amino]methyl]-2-ethylbutanoic acid

2-[[(2-tert-butylsulfonylacetyl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 120533434) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-[[(2-tert-butylsulfonylacetyl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(2-tert-butylsulfonylacetyl)amino]methyl]-2-ethylbutanoic acid
PubChem CID120533434
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Name2-[[(2-tert-butylsulfonylacetyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)CS(=O)(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H25NO5S/c1-6-13(7-2,11(16)17)9-14-10(15)8-20(18,19)12(3,4)5/h6-9H2,1-5H3,(H,14,15)(H,16,17)
InChIKeyUGFMGAWGGBCWSW-UHFFFAOYSA-N
XLogP1.21
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-tert-butylsulfonylacetyl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(2-tert-butylsulfonylacetyl)amino]methyl]-2-ethylbutanoic acid (CID 120533434) is 2-[[(2-tert-butylsulfonylacetyl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(2-tert-butylsulfonylacetyl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(2-tert-butylsulfonylacetyl)amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)CS(=O)(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[(2-tert-butylsulfonylacetyl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is UGFMGAWGGBCWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-6-13(7-2,11(16)17)9-14-10(15)8-20(18,19)12(3,4)5/h6-9H2,1-5H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[(2-tert-butylsulfonylacetyl)amino]methyl]-2-ethylbutanoic acid?
2-[[(2-tert-butylsulfonylacetyl)amino]methyl]-2-ethylbutanoic acid has a molecular weight of 307.41 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-tert-butylsulfonylacetyl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 120533434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).