(2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid

C31H35NO7 — CID 176907793

About (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid

(2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid (PubChem CID 176907793) has the molecular formula C31H35NO7 and a molecular weight of 533.62 g/mol. Its IUPAC name is (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid
• PubChem CID: 176907793
• Molecular Formula: C31H35NO7
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.24
• IUPAC Name: (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid
• SMILES: COc1ccc(C=Cc2cc(OC)cc(OCc3ccc(OCC(=O)[C@](N)(CC(C)C)C(=O)O)cc3)c2)cc1
• InChI: InChI=1S/C31H35NO7/c1-21(2)18-31(32,30(34)35)29(33)20-39-26-13-9-23(10-14-26)19-38-28-16-24(15-27(17-28)37-4)6-5-22-7-11-25(36-3)12-8-22/h5-17,21H,18-20,32H2,1-4H3,(H,34,35)/t31-/m1/s1
• InChIKey: WGHMZLHDPHIOEU-WJOKGBTCSA-N
• XLogP: 5.23
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid?

The IUPAC name of (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid (CID 176907793) is (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid.

What is the SMILES notation for (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid?

The canonical SMILES for (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid is COc1ccc(C=Cc2cc(OC)cc(OCc3ccc(OCC(=O)[C@](N)(CC(C)C)C(=O)O)cc3)c2)cc1.

What is the InChIKey of (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid?

The InChIKey is WGHMZLHDPHIOEU-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H35NO7/c1-21(2)18-31(32,30(34)35)29(33)20-39-26-13-9-23(10-14-26)19-38-28-16-24(15-27(17-28)37-4)6-5-22-7-11-25(36-3)12-8-22/h5-17,21H,18-20,32H2,1-4H3,(H,34,35)/t31-/m1/s1.

What are the key properties of (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid?

(2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid has a molecular weight of 533.62 g/mol, XLogP of 5.23, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid is sourced from PubChem (CID 176907793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).