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

C22H30NO6P — CID 118707012

IUPAC[(2R)-2-amino-2-methyl-3-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate
SMILESCc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(O)O)cc2)cc1
InChIInChI=1S/C22H30NO6P/c1-17-6-8-18(9-7-17)4-3-5-21(24)20-12-10-19(11-13-20)14-28-15-22(2,23)16-29-30(25,26)27/h6-13H,3-5,14-16,23H2,1-2H3,(H2,25,26,27)/t22-/m1/s1
InChIKeyUSTGGVSHGSCRNI-JOCHJYFZSA-N
MW435.46 g/mol
LogP3.54
Rot. Bonds12

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

[(2R)-2-amino-2-methyl-3-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate (PubChem CID 118707012) has the molecular formula C22H30NO6P and a molecular weight of 435.46 g/mol. Its IUPAC name is [(2R)-2-amino-2-methyl-3-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-2-methyl-3-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate
PubChem CID118707012
Molecular FormulaC22H30NO6P
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name[(2R)-2-amino-2-methyl-3-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate
SMILESCc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(O)O)cc2)cc1
InChIInChI=1S/C22H30NO6P/c1-17-6-8-18(9-7-17)4-3-5-21(24)20-12-10-19(11-13-20)14-28-15-22(2,23)16-29-30(25,26)27/h6-13H,3-5,14-16,23H2,1-2H3,(H2,25,26,27)/t22-/m1/s1
InChIKeyUSTGGVSHGSCRNI-JOCHJYFZSA-N
XLogP3.54
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.54
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

[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 4-benzoylbenzoate
CID 10004910
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-[[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-fluoro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
CID 118707195
[(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]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride
CID 118707201
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one
CID 11291218

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-2-methyl-3-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-2-methyl-3-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate (CID 118707012) is [(2R)-2-amino-2-methyl-3-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-2-methyl-3-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-2-methyl-3-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate is Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(O)O)cc2)cc1.
What is the InChIKey of [(2R)-2-amino-2-methyl-3-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate?
The InChIKey is USTGGVSHGSCRNI-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H30NO6P/c1-17-6-8-18(9-7-17)4-3-5-21(24)20-12-10-19(11-13-20)14-28-15-22(2,23)16-29-30(25,26)27/h6-13H,3-5,14-16,23H2,1-2H3,(H2,25,26,27)/t22-/m1/s1.
What are the key properties of [(2R)-2-amino-2-methyl-3-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate?
[(2R)-2-amino-2-methyl-3-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate has a molecular weight of 435.46 g/mol, XLogP of 3.54, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-2-methyl-3-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate is sourced from PubChem (CID 118707012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).