2-cyclopropyl-2-(methylamino)-3-pyridin-2-ylsulfanylpropanoic acid

C12H16N2O2S — CID 63917687

IUPAC2-cyclopropyl-2-(methylamino)-3-pyridin-2-ylsulfanylpropanoic acid
SMILESCNC(CSc1ccccn1)(C(=O)O)C1CC1
InChIInChI=1S/C12H16N2O2S/c1-13-12(11(15)16,9-5-6-9)8-17-10-4-2-3-7-14-10/h2-4,7,9,13H,5-6,8H2,1H3,(H,15,16)
InChIKeyPRTKGBHAAWKSTJ-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.63
Rot. Bonds6

About 2-cyclopropyl-2-(methylamino)-3-pyridin-2-ylsulfanylpropanoic acid

2-cyclopropyl-2-(methylamino)-3-pyridin-2-ylsulfanylpropanoic acid (PubChem CID 63917687) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-cyclopropyl-2-(methylamino)-3-pyridin-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(methylamino)-3-pyridin-2-ylsulfanylpropanoic acid
PubChem CID63917687
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-cyclopropyl-2-(methylamino)-3-pyridin-2-ylsulfanylpropanoic acid
SMILESCNC(CSc1ccccn1)(C(=O)O)C1CC1
InChIInChI=1S/C12H16N2O2S/c1-13-12(11(15)16,9-5-6-9)8-17-10-4-2-3-7-14-10/h2-4,7,9,13H,5-6,8H2,1H3,(H,15,16)
InChIKeyPRTKGBHAAWKSTJ-UHFFFAOYSA-N
XLogP1.63
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(methylamino)-3-pyridin-2-ylsulfanylpropanoic acid?
The IUPAC name of 2-cyclopropyl-2-(methylamino)-3-pyridin-2-ylsulfanylpropanoic acid (CID 63917687) is 2-cyclopropyl-2-(methylamino)-3-pyridin-2-ylsulfanylpropanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(methylamino)-3-pyridin-2-ylsulfanylpropanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(methylamino)-3-pyridin-2-ylsulfanylpropanoic acid is CNC(CSc1ccccn1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(methylamino)-3-pyridin-2-ylsulfanylpropanoic acid?
The InChIKey is PRTKGBHAAWKSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-13-12(11(15)16,9-5-6-9)8-17-10-4-2-3-7-14-10/h2-4,7,9,13H,5-6,8H2,1H3,(H,15,16).
What are the key properties of 2-cyclopropyl-2-(methylamino)-3-pyridin-2-ylsulfanylpropanoic acid?
2-cyclopropyl-2-(methylamino)-3-pyridin-2-ylsulfanylpropanoic acid has a molecular weight of 252.34 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(methylamino)-3-pyridin-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 63917687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).