2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propanoic acid

C10H19NO2S — CID 64914694

IUPAC2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propanoic acid
SMILESCC(CSCCN1CCCC1)C(=O)O
InChIInChI=1S/C10H19NO2S/c1-9(10(12)13)8-14-7-6-11-4-2-3-5-11/h9H,2-8H2,1H3,(H,12,13)
InChIKeyOVUYYAWPUDHBNR-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.54
Rot. Bonds6

About 2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propanoic acid

2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propanoic acid (PubChem CID 64914694) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propanoic acid
PubChem CID64914694
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propanoic acid
SMILESCC(CSCCN1CCCC1)C(=O)O
InChIInChI=1S/C10H19NO2S/c1-9(10(12)13)8-14-7-6-11-4-2-3-5-11/h9H,2-8H2,1H3,(H,12,13)
InChIKeyOVUYYAWPUDHBNR-UHFFFAOYSA-N
XLogP1.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propanoic acid?
The IUPAC name of 2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propanoic acid (CID 64914694) is 2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propanoic acid?
The canonical SMILES for 2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propanoic acid is CC(CSCCN1CCCC1)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propanoic acid?
The InChIKey is OVUYYAWPUDHBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-9(10(12)13)8-14-7-6-11-4-2-3-5-11/h9H,2-8H2,1H3,(H,12,13).
What are the key properties of 2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propanoic acid?
2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propanoic acid has a molecular weight of 217.33 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propanoic acid is sourced from PubChem (CID 64914694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).