[2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid

C24H25FNO5PS — CID 24852148

IUPAC[2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid
SMILESCc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)C(=O)P(=O)(O)O)cc3)c(F)c2)cc1
InChIInChI=1S/C24H25FNO5PS/c1-16-2-8-19(9-3-16)33-20-10-11-21(22(25)14-20)18-6-4-17(5-7-18)12-13-24(26,15-27)23(28)32(29,30)31/h2-11,14,27H,12-13,15,26H2,1H3,(H2,29,30,31)
InChIKeyMKUOMWLZGLLDTO-UHFFFAOYSA-N
MW489.51 g/mol
LogP4.28
Rot. Bonds9

About [2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid

[2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid (PubChem CID 24852148) has the molecular formula C24H25FNO5PS and a molecular weight of 489.51 g/mol. Its IUPAC name is [2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid.

Molecular Properties

Compound Name[2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid
PubChem CID24852148
Molecular FormulaC24H25FNO5PS
Molecular Weight489.51 g/mol
Exact Mass489.12
IUPAC Name[2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid
SMILESCc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)C(=O)P(=O)(O)O)cc3)c(F)c2)cc1
InChIInChI=1S/C24H25FNO5PS/c1-16-2-8-19(9-3-16)33-20-10-11-21(22(25)14-20)18-6-4-17(5-7-18)12-13-24(26,15-27)23(28)32(29,30)31/h2-11,14,27H,12-13,15,26H2,1H3,(H2,29,30,31)
InChIKeyMKUOMWLZGLLDTO-UHFFFAOYSA-N
XLogP4.28
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-Amino-4-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 46206103
2-Amino-4-(2''-fluoro-4''-phenylthiobiphenyl-4-yl)-2-(phosphoryloxymethyl)butanol
CID 46206105
2-Amino-4-[2''-fluoro-4''-(4-methylphenylthio)biphenyl-4-yl]-2-(phosphoryloxymethyl)butanol
CID 46206106
2-Amino-4-[2''-fluoro-4''-(3-methylphenylthio)biphenyl-4-yl]-2-(phosphoryloxymethyl)butanol
CID 46206107
2-Amino-2-(2-(2'-fluoro-4'-(4-methylphenylthio)biphenyl-4-yl)ethyl)propane-1,3-diol
CID 17751371
2-Amino-2-{2-[4'-(4-ethylphenylthio)-2'-fluoro-biphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852271
2-Amino-2-[2-[4-[2-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
CID 46202560
2-Amino-2-{2-[2'-fluoro-4'-(2-fluoro-4-methylphenylthio)biphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852273
2-Amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-methylbutan-1-ol
CID 57624581
2-Amino-2-ethyl-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]butan-1-ol
CID 57624587
2-Amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
CID 66735911
2-Amino-4-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol
CID 66735940

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid?
The IUPAC name of [2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid (CID 24852148) is [2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid.
What is the SMILES notation for [2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid?
The canonical SMILES for [2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid is Cc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)C(=O)P(=O)(O)O)cc3)c(F)c2)cc1.
What is the InChIKey of [2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid?
The InChIKey is MKUOMWLZGLLDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FNO5PS/c1-16-2-8-19(9-3-16)33-20-10-11-21(22(25)14-20)18-6-4-17(5-7-18)12-13-24(26,15-27)23(28)32(29,30)31/h2-11,14,27H,12-13,15,26H2,1H3,(H2,29,30,31).
What are the key properties of [2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid?
[2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid has a molecular weight of 489.51 g/mol, XLogP of 4.28, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid is sourced from PubChem (CID 24852148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).