3-cyclohexyl-2-hydroxy-2-(phosphorosomethyl)-4-quinolin-2-ylsulfanylbutanoic acid

C20H24NO4PS — CID 154223109

IUPAC3-cyclohexyl-2-hydroxy-2-(phosphorosomethyl)-4-quinolin-2-ylsulfanylbutanoic acid
SMILESO=PCC(O)(C(=O)O)C(CSc1ccc2ccccc2n1)C1CCCCC1
InChIInChI=1S/C20H24NO4PS/c22-19(23)20(24,13-26-25)16(14-6-2-1-3-7-14)12-27-18-11-10-15-8-4-5-9-17(15)21-18/h4-5,8-11,14,16,24H,1-3,6-7,12-13H2,(H,22,23)
InChIKeyGCZVKHYJADENLJ-UHFFFAOYSA-N
MW405.46 g/mol
LogP4.63
Rot. Bonds8

About 3-cyclohexyl-2-hydroxy-2-(phosphorosomethyl)-4-quinolin-2-ylsulfanylbutanoic acid

3-cyclohexyl-2-hydroxy-2-(phosphorosomethyl)-4-quinolin-2-ylsulfanylbutanoic acid (PubChem CID 154223109) has the molecular formula C20H24NO4PS and a molecular weight of 405.46 g/mol. Its IUPAC name is 3-cyclohexyl-2-hydroxy-2-(phosphorosomethyl)-4-quinolin-2-ylsulfanylbutanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-hydroxy-2-(phosphorosomethyl)-4-quinolin-2-ylsulfanylbutanoic acid
PubChem CID154223109
Molecular FormulaC20H24NO4PS
Molecular Weight405.46 g/mol
Exact Mass405.12
IUPAC Name3-cyclohexyl-2-hydroxy-2-(phosphorosomethyl)-4-quinolin-2-ylsulfanylbutanoic acid
SMILESO=PCC(O)(C(=O)O)C(CSc1ccc2ccccc2n1)C1CCCCC1
InChIInChI=1S/C20H24NO4PS/c22-19(23)20(24,13-26-25)16(14-6-2-1-3-7-14)12-27-18-11-10-15-8-4-5-9-17(15)21-18/h4-5,8-11,14,16,24H,1-3,6-7,12-13H2,(H,22,23)
InChIKeyGCZVKHYJADENLJ-UHFFFAOYSA-N
XLogP4.63
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-hydroxy-2-(phosphorosomethyl)-4-quinolin-2-ylsulfanylbutanoic acid?
The IUPAC name of 3-cyclohexyl-2-hydroxy-2-(phosphorosomethyl)-4-quinolin-2-ylsulfanylbutanoic acid (CID 154223109) is 3-cyclohexyl-2-hydroxy-2-(phosphorosomethyl)-4-quinolin-2-ylsulfanylbutanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-hydroxy-2-(phosphorosomethyl)-4-quinolin-2-ylsulfanylbutanoic acid?
The canonical SMILES for 3-cyclohexyl-2-hydroxy-2-(phosphorosomethyl)-4-quinolin-2-ylsulfanylbutanoic acid is O=PCC(O)(C(=O)O)C(CSc1ccc2ccccc2n1)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-2-hydroxy-2-(phosphorosomethyl)-4-quinolin-2-ylsulfanylbutanoic acid?
The InChIKey is GCZVKHYJADENLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NO4PS/c22-19(23)20(24,13-26-25)16(14-6-2-1-3-7-14)12-27-18-11-10-15-8-4-5-9-17(15)21-18/h4-5,8-11,14,16,24H,1-3,6-7,12-13H2,(H,22,23).
What are the key properties of 3-cyclohexyl-2-hydroxy-2-(phosphorosomethyl)-4-quinolin-2-ylsulfanylbutanoic acid?
3-cyclohexyl-2-hydroxy-2-(phosphorosomethyl)-4-quinolin-2-ylsulfanylbutanoic acid has a molecular weight of 405.46 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-hydroxy-2-(phosphorosomethyl)-4-quinolin-2-ylsulfanylbutanoic acid is sourced from PubChem (CID 154223109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).