2-[hydroxy(quinolin-2-ylsulfanyl)methyl]-4-methyl-6-phosphorosohexanoic acid

C17H20NO4PS — CID 57011385

IUPAC2-[hydroxy(quinolin-2-ylsulfanyl)methyl]-4-methyl-6-phosphorosohexanoic acid
SMILESCC(CCP=O)CC(C(=O)O)C(O)Sc1ccc2ccccc2n1
InChIInChI=1S/C17H20NO4PS/c1-11(8-9-23-22)10-13(16(19)20)17(21)24-15-7-6-12-4-2-3-5-14(12)18-15/h2-7,11,13,17,21H,8-10H2,1H3,(H,19,20)
InChIKeyAFZNIELZMJCPFK-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.05
Rot. Bonds9

About 2-[hydroxy(quinolin-2-ylsulfanyl)methyl]-4-methyl-6-phosphorosohexanoic acid

2-[hydroxy(quinolin-2-ylsulfanyl)methyl]-4-methyl-6-phosphorosohexanoic acid (PubChem CID 57011385) has the molecular formula C17H20NO4PS and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-[hydroxy(quinolin-2-ylsulfanyl)methyl]-4-methyl-6-phosphorosohexanoic acid.

Molecular Properties

Compound Name2-[hydroxy(quinolin-2-ylsulfanyl)methyl]-4-methyl-6-phosphorosohexanoic acid
PubChem CID57011385
Molecular FormulaC17H20NO4PS
Molecular Weight365.39 g/mol
Exact Mass365.09
IUPAC Name2-[hydroxy(quinolin-2-ylsulfanyl)methyl]-4-methyl-6-phosphorosohexanoic acid
SMILESCC(CCP=O)CC(C(=O)O)C(O)Sc1ccc2ccccc2n1
InChIInChI=1S/C17H20NO4PS/c1-11(8-9-23-22)10-13(16(19)20)17(21)24-15-7-6-12-4-2-3-5-14(12)18-15/h2-7,11,13,17,21H,8-10H2,1H3,(H,19,20)
InChIKeyAFZNIELZMJCPFK-UHFFFAOYSA-N
XLogP4.05
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-quinolin-2-ylsulfanylpropanoic acid
CID 950909
N-tert-butyl-2-quinolin-2-ylsulfanylpropanamide
CID 17416780
ethyl 2-quinolin-2-ylsulfanylpropanoate
CID 46302535
N-[(2R)-butan-2-yl]-2-quinolin-2-ylsulfanylacetamide
CID 7754818
(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
N-propyl-2-quinolin-2-ylsulfanylpropanamide
CID 51233888
2-quinolin-2-ylsulfanylacetamide
CID 2056006
2-[[hydroxy(quinolin-2-ylsulfanylmethyl)phosphoryl]methyl]pentanoic acid
CID 57189722
N-[2-[(2S)-butan-2-yl]phenyl]-2-quinolin-2-ylsulfanylacetamide
CID 7755322
N-propan-2-yl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]benzamide
CID 55597378
(2S)-N-[(2R)-2-phenylpropyl]-2-quinolin-2-ylsulfanylpropanamide
CID 7754781

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(quinolin-2-ylsulfanyl)methyl]-4-methyl-6-phosphorosohexanoic acid?
The IUPAC name of 2-[hydroxy(quinolin-2-ylsulfanyl)methyl]-4-methyl-6-phosphorosohexanoic acid (CID 57011385) is 2-[hydroxy(quinolin-2-ylsulfanyl)methyl]-4-methyl-6-phosphorosohexanoic acid.
What is the SMILES notation for 2-[hydroxy(quinolin-2-ylsulfanyl)methyl]-4-methyl-6-phosphorosohexanoic acid?
The canonical SMILES for 2-[hydroxy(quinolin-2-ylsulfanyl)methyl]-4-methyl-6-phosphorosohexanoic acid is CC(CCP=O)CC(C(=O)O)C(O)Sc1ccc2ccccc2n1.
What is the InChIKey of 2-[hydroxy(quinolin-2-ylsulfanyl)methyl]-4-methyl-6-phosphorosohexanoic acid?
The InChIKey is AFZNIELZMJCPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20NO4PS/c1-11(8-9-23-22)10-13(16(19)20)17(21)24-15-7-6-12-4-2-3-5-14(12)18-15/h2-7,11,13,17,21H,8-10H2,1H3,(H,19,20).
What are the key properties of 2-[hydroxy(quinolin-2-ylsulfanyl)methyl]-4-methyl-6-phosphorosohexanoic acid?
2-[hydroxy(quinolin-2-ylsulfanyl)methyl]-4-methyl-6-phosphorosohexanoic acid has a molecular weight of 365.39 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(quinolin-2-ylsulfanyl)methyl]-4-methyl-6-phosphorosohexanoic acid is sourced from PubChem (CID 57011385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).