[2-amino-4-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

C24H27FNO5PS — CID 46206103

IUPAC[2-amino-4-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2ccc(SCc3ccccc3)cc2F)cc1)COP(=O)(O)O
InChIInChI=1S/C24H27FNO5PS/c25-23-14-21(33-15-19-4-2-1-3-5-19)10-11-22(23)20-8-6-18(7-9-20)12-13-24(26,16-27)17-31-32(28,29)30/h1-11,14,27H,12-13,15-17,26H2,(H2,28,29,30)
InChIKeyDVJSZJXGRALSDM-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.52
Rot. Bonds11

About [2-amino-4-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

[2-amino-4-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 46206103) has the molecular formula C24H27FNO5PS and a molecular weight of 491.52 g/mol. Its IUPAC name is [2-amino-4-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID46206103
Molecular FormulaC24H27FNO5PS
Molecular Weight491.52 g/mol
Exact Mass491.13
IUPAC Name[2-amino-4-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2ccc(SCc3ccccc3)cc2F)cc1)COP(=O)(O)O
InChIInChI=1S/C24H27FNO5PS/c25-23-14-21(33-15-19-4-2-1-3-5-19)10-11-22(23)20-8-6-18(7-9-20)12-13-24(26,16-27)17-31-32(28,29)30/h1-11,14,27H,12-13,15-17,26H2,(H2,28,29,30)
InChIKeyDVJSZJXGRALSDM-UHFFFAOYSA-N
XLogP4.52
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.52
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-(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-4-[3-chloro-2''-fluoro-4''-(4-methylphenylthio)biphenyl-4-yl]-2-(phosphoryloxymethyl)butanol
CID 46206435
2-Amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-[[dihydroxy(methylidene)-lambda5-phosphanyl]oxymethyl]butan-1-ol
CID 46886020
2-Amino-2-(2-(2'-fluoro-4'-(4-methylphenylthio)biphenyl-4-yl)ethyl)propane-1,3-diol
CID 17751371
2-Amino-2-[2-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
CID 24852155
2-Amino-2-{2-[4'-(4-ethylphenylthio)-2'-fluoro-biphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852271
2-Amino-2-{2-[2'-fluoro-4'-(3-fluorophenylthio)biphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852272
2-Amino-2-{2-[2'-fluoro-4'-(4-fluorophenylthio)biphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852274
2-Amino-2-{2-[2'-fluoro-4'-(4-trifluoromethylphenylthio)biphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852380
2-Amino-2-[2-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]ethyl]propane-1,3-diol
CID 46202232

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 46206103) is [2-amino-4-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is NC(CO)(CCc1ccc(-c2ccc(SCc3ccccc3)cc2F)cc1)COP(=O)(O)O.
What is the InChIKey of [2-amino-4-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is DVJSZJXGRALSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FNO5PS/c25-23-14-21(33-15-19-4-2-1-3-5-19)10-11-22(23)20-8-6-18(7-9-20)12-13-24(26,16-27)17-31-32(28,29)30/h1-11,14,27H,12-13,15-17,26H2,(H2,28,29,30).
What are the key properties of [2-amino-4-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 491.52 g/mol, XLogP of 4.52, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 46206103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).