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

C24H33NO3 — CID 102143309

IUPAC1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one
SMILESCCc1cc(C(=O)CCCc2ccc(C)cc2)ccc1COC[C@@](C)(N)CO
InChIInChI=1S/C24H33NO3/c1-4-20-14-21(12-13-22(20)15-28-17-24(3,25)16-26)23(27)7-5-6-19-10-8-18(2)9-11-19/h8-14,26H,4-7,15-17,25H2,1-3H3/t24-/m0/s1
InChIKeyWMQOBUDOURSFSL-DEOSSOPVSA-N
MW383.53 g/mol
LogP3.99
Rot. Bonds11

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

1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one (PubChem CID 102143309) 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]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one
PubChem CID102143309
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one
SMILESCCc1cc(C(=O)CCCc2ccc(C)cc2)ccc1COC[C@@](C)(N)CO
InChIInChI=1S/C24H33NO3/c1-4-20-14-21(12-13-22(20)15-28-17-24(3,25)16-26)23(27)7-5-6-19-10-8-18(2)9-11-19/h8-14,26H,4-7,15-17,25H2,1-3H3/t24-/m0/s1
InChIKeyWMQOBUDOURSFSL-DEOSSOPVSA-N
XLogP3.99
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one?
The IUPAC name of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one (CID 102143309) is 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one.
What is the SMILES notation for 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one?
The canonical SMILES for 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one is CCc1cc(C(=O)CCCc2ccc(C)cc2)ccc1COC[C@@](C)(N)CO.
What is the InChIKey of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one?
The InChIKey is WMQOBUDOURSFSL-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H33NO3/c1-4-20-14-21(12-13-22(20)15-28-17-24(3,25)16-26)23(27)7-5-6-19-10-8-18(2)9-11-19/h8-14,26H,4-7,15-17,25H2,1-3H3/t24-/m0/s1.
What are the key properties of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one?
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one has a molecular weight of 383.53 g/mol, XLogP of 3.99, 11 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]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one is sourced from PubChem (CID 102143309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).