2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]sulfanyl-4-methylpentanoic acid

C24H30FO6PS — CID 23051709

IUPAC2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]sulfanyl-4-methylpentanoic acid
SMILESCCOP(=O)(OCC)C(C(=O)O)C(SC(C(=O)c1ccc(F)cc1)c1ccccc1)C(C)C
InChIInChI=1S/C24H30FO6PS/c1-5-30-32(29,31-6-2)21(24(27)28)22(16(3)4)33-23(18-10-8-7-9-11-18)20(26)17-12-14-19(25)15-13-17/h7-16,21-23H,5-6H2,1-4H3,(H,27,28)
InChIKeyLKJKZAKCGWDGHZ-UHFFFAOYSA-N
MW496.54 g/mol
LogP6.23
Rot. Bonds13

About 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]sulfanyl-4-methylpentanoic acid

2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]sulfanyl-4-methylpentanoic acid (PubChem CID 23051709) has the molecular formula C24H30FO6PS and a molecular weight of 496.54 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]sulfanyl-4-methylpentanoic acid.

Molecular Properties

Compound Name2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]sulfanyl-4-methylpentanoic acid
PubChem CID23051709
Molecular FormulaC24H30FO6PS
Molecular Weight496.54 g/mol
Exact Mass496.15
IUPAC Name2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]sulfanyl-4-methylpentanoic acid
SMILESCCOP(=O)(OCC)C(C(=O)O)C(SC(C(=O)c1ccc(F)cc1)c1ccccc1)C(C)C
InChIInChI=1S/C24H30FO6PS/c1-5-30-32(29,31-6-2)21(24(27)28)22(16(3)4)33-23(18-10-8-7-9-11-18)20(26)17-12-14-19(25)15-13-17/h7-16,21-23H,5-6H2,1-4H3,(H,27,28)
InChIKeyLKJKZAKCGWDGHZ-UHFFFAOYSA-N
XLogP6.23
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(R)-diethoxyphosphoryl(phenyl)methyl]-4-fluorobenzamide
CID 2324721
ethyl 2-diethoxyphosphoryl-3-(2-hydroxy-2-naphthalen-2-yl-1-phenylethyl)sulfanyl-4-methylpentanoate
CID 10578753
2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-1-one
CID 102057552
2-diethoxyphosphoryl-2-hydroxy-1-phenylethanone
CID 122232536
ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate
CID 113244494
1-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene
CID 10404973
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
methyl N-[(1S)-1-diethoxyphosphoryl-2-oxo-2-phenylethyl]carbamate
CID 2133146
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide
CID 15495992
(2R,3S)-3-diethoxyphosphoryl-3-(dimethylamino)-2-methyl-1-phenylpropan-1-one
CID 11771778
ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate
CID 3505368

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]sulfanyl-4-methylpentanoic acid?
The IUPAC name of 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]sulfanyl-4-methylpentanoic acid (CID 23051709) is 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]sulfanyl-4-methylpentanoic acid.
What is the SMILES notation for 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]sulfanyl-4-methylpentanoic acid?
The canonical SMILES for 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]sulfanyl-4-methylpentanoic acid is CCOP(=O)(OCC)C(C(=O)O)C(SC(C(=O)c1ccc(F)cc1)c1ccccc1)C(C)C.
What is the InChIKey of 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]sulfanyl-4-methylpentanoic acid?
The InChIKey is LKJKZAKCGWDGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FO6PS/c1-5-30-32(29,31-6-2)21(24(27)28)22(16(3)4)33-23(18-10-8-7-9-11-18)20(26)17-12-14-19(25)15-13-17/h7-16,21-23H,5-6H2,1-4H3,(H,27,28).
What are the key properties of 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]sulfanyl-4-methylpentanoic acid?
2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]sulfanyl-4-methylpentanoic acid has a molecular weight of 496.54 g/mol, XLogP of 6.23, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]sulfanyl-4-methylpentanoic acid is sourced from PubChem (CID 23051709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).