2-[[hydroxy(quinolin-2-ylsulfanylmethyl)phosphoryl]methyl]pentanoic acid

C16H20NO4PS — CID 57189722

IUPAC2-[[hydroxy(quinolin-2-ylsulfanylmethyl)phosphoryl]methyl]pentanoic acid
SMILESCCCC(CP(=O)(O)CSc1ccc2ccccc2n1)C(=O)O
InChIInChI=1S/C16H20NO4PS/c1-2-5-13(16(18)19)10-22(20,21)11-23-15-9-8-12-6-3-4-7-14(12)17-15/h3-4,6-9,13H,2,5,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyDGDLMXVDRFUBOF-UHFFFAOYSA-N
MW353.38 g/mol
LogP4.06
Rot. Bonds8

About 2-[[hydroxy(quinolin-2-ylsulfanylmethyl)phosphoryl]methyl]pentanoic acid

2-[[hydroxy(quinolin-2-ylsulfanylmethyl)phosphoryl]methyl]pentanoic acid (PubChem CID 57189722) has the molecular formula C16H20NO4PS and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[[hydroxy(quinolin-2-ylsulfanylmethyl)phosphoryl]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[hydroxy(quinolin-2-ylsulfanylmethyl)phosphoryl]methyl]pentanoic acid
PubChem CID57189722
Molecular FormulaC16H20NO4PS
Molecular Weight353.38 g/mol
Exact Mass353.09
IUPAC Name2-[[hydroxy(quinolin-2-ylsulfanylmethyl)phosphoryl]methyl]pentanoic acid
SMILESCCCC(CP(=O)(O)CSc1ccc2ccccc2n1)C(=O)O
InChIInChI=1S/C16H20NO4PS/c1-2-5-13(16(18)19)10-22(20,21)11-23-15-9-8-12-6-3-4-7-14(12)17-15/h3-4,6-9,13H,2,5,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyDGDLMXVDRFUBOF-UHFFFAOYSA-N
XLogP4.06
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(quinolin-2-ylamino)methyl]pentanoic acid
CID 65224429
2-[[hydroxy(naphthalen-2-ylsulfanylmethyl)phosphoryl]methyl]-5-phenylpentanoic acid
CID 57098796
(2S)-2-(quinoline-2-carbonylamino)pentanoic acid
CID 107564261
2-[[hydroxy(naphthalen-1-ylsulfanylmethyl)phosphoryl]methyl]-4-methylpentanoic acid
CID 57244560
(2R)-2-quinolin-2-ylsulfanylpropanoic acid
CID 950909
2-hydroxy-2-(quinolin-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid
CID 140982350
N-propyl-2-quinolin-2-ylsulfanylpropanamide
CID 51233888
N-[(2R)-butan-2-yl]-2-quinolin-2-ylsulfanylacetamide
CID 7754818
2-quinolin-2-ylsulfanylacetamide
CID 2056006
2-(2-phenylsulfanylethyl)pentanoic acid
CID 79228431
methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate
CID 7306493
2-[hydroxy(quinolin-2-ylsulfanyl)methyl]-4-methyl-6-phosphorosohexanoic acid
CID 57011385

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy(quinolin-2-ylsulfanylmethyl)phosphoryl]methyl]pentanoic acid?
The IUPAC name of 2-[[hydroxy(quinolin-2-ylsulfanylmethyl)phosphoryl]methyl]pentanoic acid (CID 57189722) is 2-[[hydroxy(quinolin-2-ylsulfanylmethyl)phosphoryl]methyl]pentanoic acid.
What is the SMILES notation for 2-[[hydroxy(quinolin-2-ylsulfanylmethyl)phosphoryl]methyl]pentanoic acid?
The canonical SMILES for 2-[[hydroxy(quinolin-2-ylsulfanylmethyl)phosphoryl]methyl]pentanoic acid is CCCC(CP(=O)(O)CSc1ccc2ccccc2n1)C(=O)O.
What is the InChIKey of 2-[[hydroxy(quinolin-2-ylsulfanylmethyl)phosphoryl]methyl]pentanoic acid?
The InChIKey is DGDLMXVDRFUBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO4PS/c1-2-5-13(16(18)19)10-22(20,21)11-23-15-9-8-12-6-3-4-7-14(12)17-15/h3-4,6-9,13H,2,5,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[hydroxy(quinolin-2-ylsulfanylmethyl)phosphoryl]methyl]pentanoic acid?
2-[[hydroxy(quinolin-2-ylsulfanylmethyl)phosphoryl]methyl]pentanoic acid has a molecular weight of 353.38 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy(quinolin-2-ylsulfanylmethyl)phosphoryl]methyl]pentanoic acid is sourced from PubChem (CID 57189722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).