3-[1-(4-methylsulfanylbutylcarbamoyl)pyrrolidin-3-yl]propanoic acid

C13H24N2O3S — CID 113488067

IUPAC3-[1-(4-methylsulfanylbutylcarbamoyl)pyrrolidin-3-yl]propanoic acid
SMILESCSCCCCNC(=O)N1CCC(CCC(=O)O)C1
InChIInChI=1S/C13H24N2O3S/c1-19-9-3-2-7-14-13(18)15-8-6-11(10-15)4-5-12(16)17/h11H,2-10H2,1H3,(H,14,18)(H,16,17)
InChIKeyBGCDFCBJBFZATL-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.03
Rot. Bonds8

About 3-[1-(4-methylsulfanylbutylcarbamoyl)pyrrolidin-3-yl]propanoic acid

3-[1-(4-methylsulfanylbutylcarbamoyl)pyrrolidin-3-yl]propanoic acid (PubChem CID 113488067) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 3-[1-(4-methylsulfanylbutylcarbamoyl)pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-methylsulfanylbutylcarbamoyl)pyrrolidin-3-yl]propanoic acid
PubChem CID113488067
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name3-[1-(4-methylsulfanylbutylcarbamoyl)pyrrolidin-3-yl]propanoic acid
SMILESCSCCCCNC(=O)N1CCC(CCC(=O)O)C1
InChIInChI=1S/C13H24N2O3S/c1-19-9-3-2-7-14-13(18)15-8-6-11(10-15)4-5-12(16)17/h11H,2-10H2,1H3,(H,14,18)(H,16,17)
InChIKeyBGCDFCBJBFZATL-UHFFFAOYSA-N
XLogP2.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]heptanoic acid
CID 114799037
2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]acetic acid
CID 63958153
3-[1-(2-propan-2-yloxyethylcarbamoyl)pyrrolidin-3-yl]propanoic acid
CID 104763771
1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63958995
3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 114799133
3-[1-(propylcarbamoyl)piperidin-3-yl]propanoic acid
CID 55135166
3-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidin-3-yl]propanoic acid
CID 63959654
1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid
CID 63959215
4-methyl-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide
CID 115640943
3-[1-[2-(cyclopenten-1-yl)ethylcarbamoyl]pyrrolidin-3-yl]propanoic acid
CID 106178480
6-[(4-ethylpiperidine-1-carbonyl)amino]hexanoic acid
CID 61421416
7-[(4-ethylpiperidine-1-carbonyl)amino]heptanoic acid
CID 61421852

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylsulfanylbutylcarbamoyl)pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(4-methylsulfanylbutylcarbamoyl)pyrrolidin-3-yl]propanoic acid (CID 113488067) is 3-[1-(4-methylsulfanylbutylcarbamoyl)pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-methylsulfanylbutylcarbamoyl)pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-methylsulfanylbutylcarbamoyl)pyrrolidin-3-yl]propanoic acid is CSCCCCNC(=O)N1CCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-(4-methylsulfanylbutylcarbamoyl)pyrrolidin-3-yl]propanoic acid?
The InChIKey is BGCDFCBJBFZATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-19-9-3-2-7-14-13(18)15-8-6-11(10-15)4-5-12(16)17/h11H,2-10H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[1-(4-methylsulfanylbutylcarbamoyl)pyrrolidin-3-yl]propanoic acid?
3-[1-(4-methylsulfanylbutylcarbamoyl)pyrrolidin-3-yl]propanoic acid has a molecular weight of 288.41 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylsulfanylbutylcarbamoyl)pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 113488067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).