[(2R)-2-amino-3-[[2-fluoro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate

C22H29FNO6P — CID 118707195

IUPAC[(2R)-2-amino-3-[[2-fluoro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
SMILESCc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(O)O)c(F)c2)cc1
InChIInChI=1S/C22H29FNO6P/c1-16-6-8-17(9-7-16)4-3-5-21(25)18-10-11-19(20(23)12-18)13-29-14-22(2,24)15-30-31(26,27)28/h6-12H,3-5,13-15,24H2,1-2H3,(H2,26,27,28)/t22-/m1/s1
InChIKeyHQMUPQITASCZDE-JOCHJYFZSA-N
MW453.45 g/mol
LogP3.68
Rot. Bonds12

About [(2R)-2-amino-3-[[2-fluoro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate

[(2R)-2-amino-3-[[2-fluoro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate (PubChem CID 118707195) has the molecular formula C22H29FNO6P and a molecular weight of 453.45 g/mol. Its IUPAC name is [(2R)-2-amino-3-[[2-fluoro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-3-[[2-fluoro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
PubChem CID118707195
Molecular FormulaC22H29FNO6P
Molecular Weight453.45 g/mol
Exact Mass453.17
IUPAC Name[(2R)-2-amino-3-[[2-fluoro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
SMILESCc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(O)O)c(F)c2)cc1
InChIInChI=1S/C22H29FNO6P/c1-16-6-8-17(9-7-16)4-3-5-21(25)18-10-11-19(20(23)12-18)13-29-14-22(2,24)15-30-31(26,27)28/h6-12H,3-5,13-15,24H2,1-2H3,(H2,26,27,28)/t22-/m1/s1
InChIKeyHQMUPQITASCZDE-JOCHJYFZSA-N
XLogP3.68
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride
CID 118707200
[(E)-4-[(4-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate
CID 10837502
[(2R)-2-amino-2-methyl-3-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate
CID 118707012
[(2R)-2-amino-2-methyl-3-[[2-methyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate
CID 118707193
[(2R)-2-amino-2-methyl-3-[[3-methyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate
CID 118707194
[(2R)-2-amino-3-[[2-chloro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
CID 118707196
[(2R)-2-amino-3-[[2-ethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
CID 118707197
[(2R)-2-amino-3-[[2,6-dimethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
CID 118707198
[(2R)-2-amino-3-[[2,5-dimethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
CID 118707199
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one
CID 11291218
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one
CID 91864693
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one
CID 102143309

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-3-[[2-fluoro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-3-[[2-fluoro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate (CID 118707195) is [(2R)-2-amino-3-[[2-fluoro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-3-[[2-fluoro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-3-[[2-fluoro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate is Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(O)O)c(F)c2)cc1.
What is the InChIKey of [(2R)-2-amino-3-[[2-fluoro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate?
The InChIKey is HQMUPQITASCZDE-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H29FNO6P/c1-16-6-8-17(9-7-16)4-3-5-21(25)18-10-11-19(20(23)12-18)13-29-14-22(2,24)15-30-31(26,27)28/h6-12H,3-5,13-15,24H2,1-2H3,(H2,26,27,28)/t22-/m1/s1.
What are the key properties of [(2R)-2-amino-3-[[2-fluoro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate?
[(2R)-2-amino-3-[[2-fluoro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate has a molecular weight of 453.45 g/mol, XLogP of 3.68, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-3-[[2-fluoro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate is sourced from PubChem (CID 118707195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).