3-[hydroxy-[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]phosphoryl]propanoic acid

C13H20NO4PS2 — CID 118341991

IUPAC3-[hydroxy-[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]phosphoryl]propanoic acid
SMILESCC(C)(CCP(=O)(O)CCC(=O)O)SSc1ccccn1
InChIInChI=1S/C13H20NO4PS2/c1-13(2,21-20-11-5-3-4-8-14-11)7-10-19(17,18)9-6-12(15)16/h3-5,8H,6-7,9-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBNXQCVJGGSYBOQ-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.74
Rot. Bonds9

About 3-[hydroxy-[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]phosphoryl]propanoic acid

3-[hydroxy-[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]phosphoryl]propanoic acid (PubChem CID 118341991) has the molecular formula C13H20NO4PS2 and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-[hydroxy-[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]phosphoryl]propanoic acid.

Molecular Properties

Compound Name3-[hydroxy-[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]phosphoryl]propanoic acid
PubChem CID118341991
Molecular FormulaC13H20NO4PS2
Molecular Weight349.41 g/mol
Exact Mass349.06
IUPAC Name3-[hydroxy-[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]phosphoryl]propanoic acid
SMILESCC(C)(CCP(=O)(O)CCC(=O)O)SSc1ccccn1
InChIInChI=1S/C13H20NO4PS2/c1-13(2,21-20-11-5-3-4-8-14-11)7-10-19(17,18)9-6-12(15)16/h3-5,8H,6-7,9-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBNXQCVJGGSYBOQ-UHFFFAOYSA-N
XLogP3.74
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylbutan-2-yldisulfanyl)pyridine
CID 88916521
2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate
CID 157392300
4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
CID 87103492
3-[[hydroxy-[3-(pyridin-2-yldisulfanyl)propyl]phosphoryl]amino]propanoic acid
CID 157222868
2-amino-2-(pyridin-2-yldisulfanyl)-3-sulfanylpropanoic acid
CID 134347964
2,6-dimethyl-2-[2-methyl-2-(pyridin-2-yldisulfanyl)propoxy]nonan-5-one
CID 146565828
4-(pyridin-2-yltrisulfanyl)butanoic acid
CID 164606651
4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid
CID 58402443
2-[carboxymethyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]acetic acid
CID 118426455
4-methyl-4-pyridin-2-ylpentanoic acid
CID 10655411
4-methyl-5-oxo-4-pyridin-2-ylhexanoic acid
CID 10632775
3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene
CID 158904952

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]phosphoryl]propanoic acid?
The IUPAC name of 3-[hydroxy-[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]phosphoryl]propanoic acid (CID 118341991) is 3-[hydroxy-[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]phosphoryl]propanoic acid.
What is the SMILES notation for 3-[hydroxy-[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]phosphoryl]propanoic acid?
The canonical SMILES for 3-[hydroxy-[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]phosphoryl]propanoic acid is CC(C)(CCP(=O)(O)CCC(=O)O)SSc1ccccn1.
What is the InChIKey of 3-[hydroxy-[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]phosphoryl]propanoic acid?
The InChIKey is BNXQCVJGGSYBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO4PS2/c1-13(2,21-20-11-5-3-4-8-14-11)7-10-19(17,18)9-6-12(15)16/h3-5,8H,6-7,9-10H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[hydroxy-[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]phosphoryl]propanoic acid?
3-[hydroxy-[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]phosphoryl]propanoic acid has a molecular weight of 349.41 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]phosphoryl]propanoic acid is sourced from PubChem (CID 118341991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).