1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one

C24H33NO3 — CID 102143310

IUPAC1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one
SMILESCc1ccc(CCCC(=O)c2cc(C)c(COC[C@@](C)(N)CO)cc2C)cc1
InChIInChI=1S/C24H33NO3/c1-17-8-10-20(11-9-17)6-5-7-23(27)22-13-18(2)21(12-19(22)3)14-28-16-24(4,25)15-26/h8-13,26H,5-7,14-16,25H2,1-4H3/t24-/m0/s1
InChIKeyZDUBHIOEPNNNDM-DEOSSOPVSA-N
MW383.53 g/mol
LogP4.04
Rot. Bonds10

About 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one

1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one (PubChem CID 102143310) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one
PubChem CID102143310
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one
SMILESCc1ccc(CCCC(=O)c2cc(C)c(COC[C@@](C)(N)CO)cc2C)cc1
InChIInChI=1S/C24H33NO3/c1-17-8-10-20(11-9-17)6-5-7-23(27)22-13-18(2)21(12-19(22)3)14-28-16-24(4,25)15-26/h8-13,26H,5-7,14-16,25H2,1-4H3/t24-/m0/s1
InChIKeyZDUBHIOEPNNNDM-DEOSSOPVSA-N
XLogP4.04
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one with MolForge

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Related Compounds

CID 118707200
CID 118707200
CID 118707202
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CID 118707012
CID 118707012
CID 118707193
CID 118707193
CID 118707194
CID 118707194
CID 118707195
CID 118707195
CID 118707197
CID 118707197
CID 118707198
CID 118707198
CID 118707199
CID 118707199
CID 118707201
CID 118707201
CID 118707203
CID 118707203
CID 118707204
CID 118707204

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one?
The IUPAC name of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one (CID 102143310) is 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one.
What is the SMILES notation for 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one?
The canonical SMILES for 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one is Cc1ccc(CCCC(=O)c2cc(C)c(COC[C@@](C)(N)CO)cc2C)cc1.
What is the InChIKey of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one?
The InChIKey is ZDUBHIOEPNNNDM-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H33NO3/c1-17-8-10-20(11-9-17)6-5-7-23(27)22-13-18(2)21(12-19(22)3)14-28-16-24(4,25)15-26/h8-13,26H,5-7,14-16,25H2,1-4H3/t24-/m0/s1.
What are the key properties of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one?
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one has a molecular weight of 383.53 g/mol, XLogP of 4.04, 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]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one is sourced from PubChem (CID 102143310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).