(2S)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid

C32H35N3O6 — CID 126294545

About (2S)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid

(2S)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (PubChem CID 126294545) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is (2S)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
• PubChem CID: 126294545
• Molecular Formula: C32H35N3O6
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.25
• IUPAC Name: (2S)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
• SMILES: CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)ccc1O[C@@H](C)C(=O)O
• InChI: InChI=1S/C32H35N3O6/c1-7-39-28-15-20(5)25(17-24(28)19(3)4)30-34-26-12-10-9-11-23(26)31(36)35(30)33-18-22-13-14-27(29(16-22)40-8-2)41-21(6)32(37)38/h9-19,21H,7-8H2,1-6H3,(H,37,38)/t21-/m0/s1
• InChIKey: GVIYIXDQIGTUBF-NRFANRHFSA-N
• XLogP: 6.03
• TPSA: 112.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (CID 126294545) is (2S)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)ccc1O[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The InChIKey is GVIYIXDQIGTUBF-NRFANRHFSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-7-39-28-15-20(5)25(17-24(28)19(3)4)30-34-26-12-10-9-11-23(26)31(36)35(30)33-18-22-13-14-27(29(16-22)40-8-2)41-21(6)32(37)38/h9-19,21H,7-8H2,1-6H3,(H,37,38)/t21-/m0/s1.

What are the key properties of (2S)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

(2S)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid has a molecular weight of 557.65 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126294545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).