2-hydroxy-4-methyl-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid

C18H23O3PS — CID 140982285

IUPAC2-hydroxy-4-methyl-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid
SMILESCC(C)CC(O)(CPCSc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C18H23O3PS/c1-13(2)10-18(21,17(19)20)11-22-12-23-16-8-7-14-5-3-4-6-15(14)9-16/h3-9,13,21-22H,10-12H2,1-2H3,(H,19,20)
InChIKeyHJMNWCTWAIFFKK-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.43
Rot. Bonds8

About 2-hydroxy-4-methyl-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid

2-hydroxy-4-methyl-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid (PubChem CID 140982285) has the molecular formula C18H23O3PS and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methyl-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid
PubChem CID140982285
Molecular FormulaC18H23O3PS
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Name2-hydroxy-4-methyl-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid
SMILESCC(C)CC(O)(CPCSc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C18H23O3PS/c1-13(2)10-18(21,17(19)20)11-22-12-23-16-8-7-14-5-3-4-6-15(14)9-16/h3-9,13,21-22H,10-12H2,1-2H3,(H,19,20)
InChIKeyHJMNWCTWAIFFKK-UHFFFAOYSA-N
XLogP4.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid?
The IUPAC name of 2-hydroxy-4-methyl-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid (CID 140982285) is 2-hydroxy-4-methyl-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid.
What is the SMILES notation for 2-hydroxy-4-methyl-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid?
The canonical SMILES for 2-hydroxy-4-methyl-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid is CC(C)CC(O)(CPCSc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 2-hydroxy-4-methyl-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid?
The InChIKey is HJMNWCTWAIFFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23O3PS/c1-13(2)10-18(21,17(19)20)11-22-12-23-16-8-7-14-5-3-4-6-15(14)9-16/h3-9,13,21-22H,10-12H2,1-2H3,(H,19,20).
What are the key properties of 2-hydroxy-4-methyl-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid?
2-hydroxy-4-methyl-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid has a molecular weight of 350.42 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid is sourced from PubChem (CID 140982285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).