2-hydroxy-4-methyl-3-(naphthalen-2-ylsulfanylmethyl)-2-(phosphorosomethyl)pentanoic acid

C18H21O4PS — CID 154287678

IUPAC2-hydroxy-4-methyl-3-(naphthalen-2-ylsulfanylmethyl)-2-(phosphorosomethyl)pentanoic acid
SMILESCC(C)C(CSc1ccc2ccccc2c1)C(O)(CP=O)C(=O)O
InChIInChI=1S/C18H21O4PS/c1-12(2)16(18(21,11-23-22)17(19)20)10-24-15-8-7-13-5-3-4-6-14(13)9-15/h3-9,12,16,21H,10-11H2,1-2H3,(H,19,20)
InChIKeyFSLLPLCTVTYIEL-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.31
Rot. Bonds8

About 2-hydroxy-4-methyl-3-(naphthalen-2-ylsulfanylmethyl)-2-(phosphorosomethyl)pentanoic acid

2-hydroxy-4-methyl-3-(naphthalen-2-ylsulfanylmethyl)-2-(phosphorosomethyl)pentanoic acid (PubChem CID 154287678) has the molecular formula C18H21O4PS and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-3-(naphthalen-2-ylsulfanylmethyl)-2-(phosphorosomethyl)pentanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methyl-3-(naphthalen-2-ylsulfanylmethyl)-2-(phosphorosomethyl)pentanoic acid
PubChem CID154287678
Molecular FormulaC18H21O4PS
Molecular Weight364.40 g/mol
Exact Mass364.09
IUPAC Name2-hydroxy-4-methyl-3-(naphthalen-2-ylsulfanylmethyl)-2-(phosphorosomethyl)pentanoic acid
SMILESCC(C)C(CSc1ccc2ccccc2c1)C(O)(CP=O)C(=O)O
InChIInChI=1S/C18H21O4PS/c1-12(2)16(18(21,11-23-22)17(19)20)10-24-15-8-7-13-5-3-4-6-14(13)9-15/h3-9,12,16,21H,10-11H2,1-2H3,(H,19,20)
InChIKeyFSLLPLCTVTYIEL-UHFFFAOYSA-N
XLogP4.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.31
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-methyl-3-naphthalen-2-ylsulfanylpropanoic acid
CID 43538170
(3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid
CID 124637826
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
2-hydroxy-4-methyl-2-(naphthalen-2-ylsulfanylmethylphosphanylmethyl)pentanoic acid
CID 140982285
1,3-bis(naphthalen-2-ylsulfanyl)propan-2-ol
CID 70684265
(2R,3R)-1,4-bis(naphthalen-2-ylsulfanyl)butane-2,3-diol
CID 101186685
2-[2-(bromomethyl)-3-methylbutyl]sulfanylnaphthalene
CID 65011948
2-amino-3-naphthalen-2-ylsulfanylpropan-1-ol
CID 64807456
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 2541898
(4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid
CID 67898122
[(1R)-2-(diethylamino)-2-oxo-1-phenylethyl] 2-naphthalen-2-ylsulfanylacetate
CID 9205201
3-cyclohexyl-2-hydroxy-2-(phosphorosomethyl)-4-quinolin-2-ylsulfanylbutanoic acid
CID 154223109

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-3-(naphthalen-2-ylsulfanylmethyl)-2-(phosphorosomethyl)pentanoic acid?
The IUPAC name of 2-hydroxy-4-methyl-3-(naphthalen-2-ylsulfanylmethyl)-2-(phosphorosomethyl)pentanoic acid (CID 154287678) is 2-hydroxy-4-methyl-3-(naphthalen-2-ylsulfanylmethyl)-2-(phosphorosomethyl)pentanoic acid.
What is the SMILES notation for 2-hydroxy-4-methyl-3-(naphthalen-2-ylsulfanylmethyl)-2-(phosphorosomethyl)pentanoic acid?
The canonical SMILES for 2-hydroxy-4-methyl-3-(naphthalen-2-ylsulfanylmethyl)-2-(phosphorosomethyl)pentanoic acid is CC(C)C(CSc1ccc2ccccc2c1)C(O)(CP=O)C(=O)O.
What is the InChIKey of 2-hydroxy-4-methyl-3-(naphthalen-2-ylsulfanylmethyl)-2-(phosphorosomethyl)pentanoic acid?
The InChIKey is FSLLPLCTVTYIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21O4PS/c1-12(2)16(18(21,11-23-22)17(19)20)10-24-15-8-7-13-5-3-4-6-14(13)9-15/h3-9,12,16,21H,10-11H2,1-2H3,(H,19,20).
What are the key properties of 2-hydroxy-4-methyl-3-(naphthalen-2-ylsulfanylmethyl)-2-(phosphorosomethyl)pentanoic acid?
2-hydroxy-4-methyl-3-(naphthalen-2-ylsulfanylmethyl)-2-(phosphorosomethyl)pentanoic acid has a molecular weight of 364.40 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-3-(naphthalen-2-ylsulfanylmethyl)-2-(phosphorosomethyl)pentanoic acid is sourced from PubChem (CID 154287678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).