(2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid

C23H24BrN3O5 — CID 126336756

About (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid

(2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 126336756) has the molecular formula C23H24BrN3O5 and a molecular weight of 502.37 g/mol. Its IUPAC name is (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid
• PubChem CID: 126336756
• Molecular Formula: C23H24BrN3O5
• Molecular Weight: 502.37 g/mol
• Exact Mass: 501.09
• IUPAC Name: (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(OC)c1
• InChI: InChI=1S/C23H24BrN3O5/c1-5-13(2)21-26-18-8-7-16(24)11-17(18)22(28)27(21)25-12-15-6-9-19(20(10-15)31-4)32-14(3)23(29)30/h6-14H,5H2,1-4H3,(H,29,30)/t13-,14+/m1/s1
• InChIKey: BUYDXZNZXHTCAA-KGLIPLIRSA-N
• XLogP: 4.42
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.37
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid?

The IUPAC name of (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid (CID 126336756) is (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(OC)c1.

What is the InChIKey of (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid?

The InChIKey is BUYDXZNZXHTCAA-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H24BrN3O5/c1-5-13(2)21-26-18-8-7-16(24)11-17(18)22(28)27(21)25-12-15-6-9-19(20(10-15)31-4)32-14(3)23(29)30/h6-14H,5H2,1-4H3,(H,29,30)/t13-,14+/m1/s1.

What are the key properties of (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid?

(2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 502.37 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126336756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).