2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]propanoic acid

C12H23NO4S — CID 64913956

IUPAC2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]propanoic acid
SMILESCC(CS(=O)CC1CN(C(C)C)CCO1)C(=O)O
InChIInChI=1S/C12H23NO4S/c1-9(2)13-4-5-17-11(6-13)8-18(16)7-10(3)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyVWGOLLGOIQSZIM-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.56
Rot. Bonds6

About 2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]propanoic acid

2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]propanoic acid (PubChem CID 64913956) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]propanoic acid
PubChem CID64913956
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]propanoic acid
SMILESCC(CS(=O)CC1CN(C(C)C)CCO1)C(=O)O
InChIInChI=1S/C12H23NO4S/c1-9(2)13-4-5-17-11(6-13)8-18(16)7-10(3)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyVWGOLLGOIQSZIM-UHFFFAOYSA-N
XLogP0.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]propanoic acid (CID 64913956) is 2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]propanoic acid is CC(CS(=O)CC1CN(C(C)C)CCO1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]propanoic acid?
The InChIKey is VWGOLLGOIQSZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-9(2)13-4-5-17-11(6-13)8-18(16)7-10(3)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]propanoic acid?
2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]propanoic acid has a molecular weight of 277.39 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 64913956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).