2-hydroxy-2-(quinolin-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid

C16H20NO3PS — CID 140982350

IUPAC2-hydroxy-2-(quinolin-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid
SMILESCCCC(O)(CPCSc1ccc2ccccc2n1)C(=O)O
InChIInChI=1S/C16H20NO3PS/c1-2-9-16(20,15(18)19)10-21-11-22-14-8-7-12-5-3-4-6-13(12)17-14/h3-8,20-21H,2,9-11H2,1H3,(H,18,19)
InChIKeyVRQAYDRZDWFLKF-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.58
Rot. Bonds8

About 2-hydroxy-2-(quinolin-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid

2-hydroxy-2-(quinolin-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid (PubChem CID 140982350) has the molecular formula C16H20NO3PS and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-hydroxy-2-(quinolin-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-(quinolin-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid
PubChem CID140982350
Molecular FormulaC16H20NO3PS
Molecular Weight337.38 g/mol
Exact Mass337.09
IUPAC Name2-hydroxy-2-(quinolin-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid
SMILESCCCC(O)(CPCSc1ccc2ccccc2n1)C(=O)O
InChIInChI=1S/C16H20NO3PS/c1-2-9-16(20,15(18)19)10-21-11-22-14-8-7-12-5-3-4-6-13(12)17-14/h3-8,20-21H,2,9-11H2,1H3,(H,18,19)
InChIKeyVRQAYDRZDWFLKF-UHFFFAOYSA-N
XLogP3.58
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-(phenylsulfanylmethylphosphanylmethyl)pentanoic acid
CID 140982289
3-quinolin-2-ylsulfanylpropanoic acid
CID 661670
2-hydroxy-4-methyl-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid
CID 140982285
2-quinolin-2-ylsulfanylacetamide
CID 2056006
CID 20843421
CID 20843421
2-[[hydroxy(quinolin-2-ylsulfanylmethyl)phosphoryl]methyl]pentanoic acid
CID 57189722
3-[benzyl-(2-quinolin-2-ylsulfanylacetyl)amino]propanamide
CID 41165036
ethyl 2-quinolin-2-ylsulfanylpropanoate
CID 46302535
N-[(2R)-butan-2-yl]-2-quinolin-2-ylsulfanylacetamide
CID 7754818
methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate
CID 7306493
(3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium
CID 159200601
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-quinolin-2-ylsulfanylacetamide
CID 7755371

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(quinolin-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid?
The IUPAC name of 2-hydroxy-2-(quinolin-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid (CID 140982350) is 2-hydroxy-2-(quinolin-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid.
What is the SMILES notation for 2-hydroxy-2-(quinolin-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid?
The canonical SMILES for 2-hydroxy-2-(quinolin-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid is CCCC(O)(CPCSc1ccc2ccccc2n1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(quinolin-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid?
The InChIKey is VRQAYDRZDWFLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO3PS/c1-2-9-16(20,15(18)19)10-21-11-22-14-8-7-12-5-3-4-6-13(12)17-14/h3-8,20-21H,2,9-11H2,1H3,(H,18,19).
What are the key properties of 2-hydroxy-2-(quinolin-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid?
2-hydroxy-2-(quinolin-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid has a molecular weight of 337.38 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(quinolin-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid is sourced from PubChem (CID 140982350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).