3-methyl-2-[2-(oxan-4-yl)ethylsulfonylamino]butanoic acid

C12H23NO5S — CID 122067763

IUPAC3-methyl-2-[2-(oxan-4-yl)ethylsulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)CCC1CCOCC1)C(=O)O
InChIInChI=1S/C12H23NO5S/c1-9(2)11(12(14)15)13-19(16,17)8-5-10-3-6-18-7-4-10/h9-11,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyHRPBDQMZRVZRCN-UHFFFAOYSA-N
MW293.38 g/mol
LogP0.83
Rot. Bonds7

About 3-methyl-2-[2-(oxan-4-yl)ethylsulfonylamino]butanoic acid

3-methyl-2-[2-(oxan-4-yl)ethylsulfonylamino]butanoic acid (PubChem CID 122067763) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is 3-methyl-2-[2-(oxan-4-yl)ethylsulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(oxan-4-yl)ethylsulfonylamino]butanoic acid
PubChem CID122067763
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name3-methyl-2-[2-(oxan-4-yl)ethylsulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)CCC1CCOCC1)C(=O)O
InChIInChI=1S/C12H23NO5S/c1-9(2)11(12(14)15)13-19(16,17)8-5-10-3-6-18-7-4-10/h9-11,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyHRPBDQMZRVZRCN-UHFFFAOYSA-N
XLogP0.83
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-(3-methylbutylsulfonylamino)butanoic acid
CID 63856585
(2R)-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid
CID 79011082
(2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoic acid
CID 79011296
3-methyl-2-(oxolan-3-ylmethylamino)butanoic acid
CID 61313229
(2S)-2-[(4-ethylcyclohexyl)sulfonylamino]-3-methylbutanoic acid
CID 143588619
2-(4-methoxybutylsulfonylamino)-3-methylbutanoic acid
CID 122067962
2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid
CID 63245503
(2S)-3-methyl-2-(morpholin-4-ylsulfonylamino)butanoic acid
CID 10445626
methyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate
CID 62048094
2-[(2,2-difluorocyclopentyl)methylsulfonylamino]-3-methylbutanoic acid
CID 122067771
(2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid
CID 79013654
(2R)-3-methyl-2-(oxan-4-ylcarbamoylamino)butanoic acid
CID 79010158

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(oxan-4-yl)ethylsulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[2-(oxan-4-yl)ethylsulfonylamino]butanoic acid (CID 122067763) is 3-methyl-2-[2-(oxan-4-yl)ethylsulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(oxan-4-yl)ethylsulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-(oxan-4-yl)ethylsulfonylamino]butanoic acid is CC(C)C(NS(=O)(=O)CCC1CCOCC1)C(=O)O.
What is the InChIKey of 3-methyl-2-[2-(oxan-4-yl)ethylsulfonylamino]butanoic acid?
The InChIKey is HRPBDQMZRVZRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-9(2)11(12(14)15)13-19(16,17)8-5-10-3-6-18-7-4-10/h9-11,13H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-2-[2-(oxan-4-yl)ethylsulfonylamino]butanoic acid?
3-methyl-2-[2-(oxan-4-yl)ethylsulfonylamino]butanoic acid has a molecular weight of 293.38 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(oxan-4-yl)ethylsulfonylamino]butanoic acid is sourced from PubChem (CID 122067763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).