1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one

C22H29NO3 — CID 11291218

IUPAC1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one
SMILESCc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)CO)cc2)cc1
InChIInChI=1S/C22H29NO3/c1-17-6-8-18(9-7-17)4-3-5-21(25)20-12-10-19(11-13-20)14-26-16-22(2,23)15-24/h6-13,24H,3-5,14-16,23H2,1-2H3/t22-/m0/s1
InChIKeyHKVMTNIGZGBJRF-QFIPXVFZSA-N
MW355.48 g/mol
LogP3.43
Rot. Bonds10

About 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one

1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one (PubChem CID 11291218) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one
PubChem CID11291218
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one
SMILESCc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)CO)cc2)cc1
InChIInChI=1S/C22H29NO3/c1-17-6-8-18(9-7-17)4-3-5-21(25)20-12-10-19(11-13-20)14-26-16-22(2,23)15-24/h6-13,24H,3-5,14-16,23H2,1-2H3/t22-/m0/s1
InChIKeyHKVMTNIGZGBJRF-QFIPXVFZSA-N
XLogP3.43
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride
CID 118707202
[(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-fluoro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
CID 118707195
[(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
(2-Amino-2-oxoethyl) 4-(2-oxo-2-phenylacetyl)benzoate
CID 2458064
1-[4-[3-Amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one
CID 10710924

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one?
The IUPAC name of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one (CID 11291218) is 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one.
What is the SMILES notation for 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one?
The canonical SMILES for 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one is Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)CO)cc2)cc1.
What is the InChIKey of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one?
The InChIKey is HKVMTNIGZGBJRF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29NO3/c1-17-6-8-18(9-7-17)4-3-5-21(25)20-12-10-19(11-13-20)14-26-16-22(2,23)15-24/h6-13,24H,3-5,14-16,23H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one?
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one has a molecular weight of 355.48 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one is sourced from PubChem (CID 11291218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).