(2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid

C32H37NO8 — CID 176907768

About (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 176907768) has the molecular formula C32H37NO8 and a molecular weight of 563.65 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 176907768
• Molecular Formula: C32H37NO8
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.25
• IUPAC Name: (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid
• SMILES: COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OOC(C)(C)C(=O)N[C@H](C(=O)O)C(C)C)cc3)c2)cc1
• InChI: InChI=1S/C32H37NO8/c1-21(2)29(30(34)35)33-31(36)32(3,4)41-40-26-15-11-23(12-16-26)20-39-28-18-24(17-27(19-28)38-6)8-7-22-9-13-25(37-5)14-10-22/h7-19,21,29H,20H2,1-6H3,(H,33,36)(H,34,35)/b8-7+/t29-/m0/s1
• InChIKey: JCXSGRZXEDVYBD-CJXXQJBOSA-N
• XLogP: 5.77
• TPSA: 112.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid (CID 176907768) is (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid is COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OOC(C)(C)C(=O)N[C@H](C(=O)O)C(C)C)cc3)c2)cc1.

What is the InChIKey of (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid?

The InChIKey is JCXSGRZXEDVYBD-CJXXQJBOSA-N. The full InChI is InChI=1S/C32H37NO8/c1-21(2)29(30(34)35)33-31(36)32(3,4)41-40-26-15-11-23(12-16-26)20-39-28-18-24(17-27(19-28)38-6)8-7-22-9-13-25(37-5)14-10-22/h7-19,21,29H,20H2,1-6H3,(H,33,36)(H,34,35)/b8-7+/t29-/m0/s1.

What are the key properties of (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 563.65 g/mol, XLogP of 5.77, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]peroxy-2-methylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 176907768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).