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

C11H21NO2S — CID 64916286

IUPAC2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid
SMILESCC(CSCCCN1CCCC1)C(=O)O
InChIInChI=1S/C11H21NO2S/c1-10(11(13)14)9-15-8-4-7-12-5-2-3-6-12/h10H,2-9H2,1H3,(H,13,14)
InChIKeyHRLSECSKVXSDBW-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.93
Rot. Bonds7

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

2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid (PubChem CID 64916286) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid
PubChem CID64916286
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid
SMILESCC(CSCCCN1CCCC1)C(=O)O
InChIInChI=1S/C11H21NO2S/c1-10(11(13)14)9-15-8-4-7-12-5-2-3-6-12/h10H,2-9H2,1H3,(H,13,14)
InChIKeyHRLSECSKVXSDBW-UHFFFAOYSA-N
XLogP1.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.93
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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Related Compounds

2-methyl-5-pyrrolidin-1-ylpentanoic acid
CID 104686947
5-(azepan-1-yl)-2-methylpentanoic acid
CID 104686956
2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid
CID 82323085
3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid
CID 114524661
(2S)-2-methyl-3-pyrrolidin-1-ylpropanoic acid
CID 51704154
3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid
CID 64916087
1-(3-piperidin-1-ylpropylsulfanyl)octadecan-2-ol;hydrochloride
CID 70616867
2-methyl-6-(3-pyrrolidin-1-ylpropylamino)heptanoic acid
CID 65289087
3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid
CID 65176721
3-(4-methoxy-4-oxobutyl)sulfanyl-2-methylpropanoic acid
CID 64916290
1-(3-propan-2-ylsulfanylpropyl)piperidine
CID 126550120
2-(3-piperidin-1-ylpropylamino)propanoic acid
CID 66172280

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid?
The IUPAC name of 2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid (CID 64916286) is 2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid?
The canonical SMILES for 2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid is CC(CSCCCN1CCCC1)C(=O)O.
What is the InChIKey of 2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid?
The InChIKey is HRLSECSKVXSDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-10(11(13)14)9-15-8-4-7-12-5-2-3-6-12/h10H,2-9H2,1H3,(H,13,14).
What are the key properties of 2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid?
2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid has a molecular weight of 231.36 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid is sourced from PubChem (CID 64916286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).