3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid

C13H25NO3S — CID 107913268

IUPAC3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)CCC1CCCCN1C
InChIInChI=1S/C13H25NO3S/c1-10(2)12(13(15)16)18(17)9-7-11-6-4-5-8-14(11)3/h10-12H,4-9H2,1-3H3,(H,15,16)
InChIKeySQXDPUXIQMSGEA-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.72
Rot. Bonds6

About 3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid

3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid (PubChem CID 107913268) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid
PubChem CID107913268
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)CCC1CCCCN1C
InChIInChI=1S/C13H25NO3S/c1-10(2)12(13(15)16)18(17)9-7-11-6-4-5-8-14(11)3/h10-12H,4-9H2,1-3H3,(H,15,16)
InChIKeySQXDPUXIQMSGEA-UHFFFAOYSA-N
XLogP1.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid
CID 107913266
methyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate
CID 107913251
3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid
CID 107913267
2-acetamido-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propanoic acid
CID 107913269
2-methyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propan-1-amine
CID 107914509
2-amino-3-(1-methylpiperidin-2-yl)propanoic acid
CID 83668031
3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylamino]butanamide
CID 103914140
2-[2-(1-methylpiperidin-2-yl)ethyl-propan-2-ylamino]acetic acid
CID 60838965
sodium 3-(1-methylpiperidin-2-yl)propanoate
CID 172639720
3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylbutanoic acid
CID 105355713
(2S)-2-amino-N,3-dimethyl-N-[2-(1-methylpiperidin-2-yl)ethyl]butanamide
CID 119894084
2,3-dimethyl-N-[2-(1-methylpiperidin-2-yl)ethyl]butan-1-amine
CID 64570931

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid?
The IUPAC name of 3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid (CID 107913268) is 3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid is CC(C)C(C(=O)O)S(=O)CCC1CCCCN1C.
What is the InChIKey of 3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid?
The InChIKey is SQXDPUXIQMSGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-10(2)12(13(15)16)18(17)9-7-11-6-4-5-8-14(11)3/h10-12H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid?
3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid has a molecular weight of 275.41 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid is sourced from PubChem (CID 107913268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).