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

C26H35NO7 — CID 118707204

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

1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid (PubChem CID 118707204) has the molecular formula C26H35NO7 and a molecular weight of 473.57 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;oxalic acid.

Molecular Properties

• Compound Name: 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid
• PubChem CID: 118707204
• Molecular Formula: C26H35NO7
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.24
• IUPAC Name: 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid
• SMILES: Cc1ccc(CCCC(=O)c2cc(C)c(COC[C@@](C)(N)CO)cc2C)cc1.O=C(O)C(=O)O
• InChI: InChI=1S/C24H33NO3.C2H2O4/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;3-1(4)2(5)6/h8-13,26H,5-7,14-16,25H2,1-4H3;(H,3,4)(H,5,6)/t24-;/m0./s1
• InChIKey: CGQYLXLAIVXZKD-JIDHJSLPSA-N
• XLogP: 3.20
• TPSA: 147.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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;oxalic acid?

The IUPAC name of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid (CID 118707204) is 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid.

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;oxalic acid?

The canonical SMILES for 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid is Cc1ccc(CCCC(=O)c2cc(C)c(COC[C@@](C)(N)CO)cc2C)cc1.O=C(O)C(=O)O.

What is the InChIKey of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid?

The InChIKey is CGQYLXLAIVXZKD-JIDHJSLPSA-N. The full InChI is InChI=1S/C24H33NO3.C2H2O4/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;3-1(4)2(5)6/h8-13,26H,5-7,14-16,25H2,1-4H3;(H,3,4)(H,5,6)/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;oxalic acid?

1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid has a molecular weight of 473.57 g/mol, XLogP of 3.20, 10 rotatable bonds, 4 hydrogen bond donors, and 6 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;oxalic acid is sourced from PubChem (CID 118707204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).