2-ethyl-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]butanoic acid

C12H23NO2S — CID 122128318

IUPAC2-ethyl-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCC1(SC)CC1)C(=O)O
InChIInChI=1S/C12H23NO2S/c1-4-11(5-2,10(14)15)8-13-9-12(16-3)6-7-12/h13H,4-9H2,1-3H3,(H,14,15)
InChIKeyOLTDYLOZXWSXAG-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.36
Rot. Bonds8

About 2-ethyl-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]butanoic acid

2-ethyl-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]butanoic acid (PubChem CID 122128318) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-ethyl-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]butanoic acid
PubChem CID122128318
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-ethyl-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCC1(SC)CC1)C(=O)O
InChIInChI=1S/C12H23NO2S/c1-4-11(5-2,10(14)15)8-13-9-12(16-3)6-7-12/h13H,4-9H2,1-3H3,(H,14,15)
InChIKeyOLTDYLOZXWSXAG-UHFFFAOYSA-N
XLogP2.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]butanoic acid (CID 122128318) is 2-ethyl-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]butanoic acid is CCC(CC)(CNCC1(SC)CC1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]butanoic acid?
The InChIKey is OLTDYLOZXWSXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-4-11(5-2,10(14)15)8-13-9-12(16-3)6-7-12/h13H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 2-ethyl-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]butanoic acid?
2-ethyl-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]butanoic acid has a molecular weight of 245.39 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]butanoic acid is sourced from PubChem (CID 122128318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).