[(2-methylphenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

C34H37NO4 — CID 155022195

About [(2-methylphenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

[(2-methylphenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (PubChem CID 155022195) has the molecular formula C34H37NO4 and a molecular weight of 523.67 g/mol. Its IUPAC name is [(2-methylphenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

• Compound Name: [(2-methylphenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
• PubChem CID: 155022195
• Molecular Formula: C34H37NO4
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.27
• IUPAC Name: [(2-methylphenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
• SMILES: Cc1ccc(C(OC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NO)(c2ccccc2)c2ccccc2C)cc1
• InChI: InChI=1S/C34H37NO4/c1-24-15-19-28(20-16-24)34(27-12-7-6-8-13-27,30-14-10-9-11-25(30)2)39-32(36)31(35-37)23-26-17-21-29(22-18-26)38-33(3,4)5/h6-22,31,35,37H,23H2,1-5H3/t31-,34?/m0/s1
• InChIKey: SQOJKPRCFGLWHV-PTYUOYDSSA-N
• XLogP: 6.91
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2-methylphenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

The IUPAC name of [(2-methylphenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (CID 155022195) is [(2-methylphenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

What is the SMILES notation for [(2-methylphenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

The canonical SMILES for [(2-methylphenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is Cc1ccc(C(OC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NO)(c2ccccc2)c2ccccc2C)cc1.

What is the InChIKey of [(2-methylphenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

The InChIKey is SQOJKPRCFGLWHV-PTYUOYDSSA-N. The full InChI is InChI=1S/C34H37NO4/c1-24-15-19-28(20-16-24)34(27-12-7-6-8-13-27,30-14-10-9-11-25(30)2)39-32(36)31(35-37)23-26-17-21-29(22-18-26)38-33(3,4)5/h6-22,31,35,37H,23H2,1-5H3/t31-,34?/m0/s1.

What are the key properties of [(2-methylphenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

[(2-methylphenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate has a molecular weight of 523.67 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-methylphenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 155022195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).