(2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

C22H21Br2N3O4 — CID 126301463

About (2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

(2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (PubChem CID 126301463) has the molecular formula C22H21Br2N3O4 and a molecular weight of 551.24 g/mol. Its IUPAC name is (2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
• PubChem CID: 126301463
• Molecular Formula: C22H21Br2N3O4
• Molecular Weight: 551.24 g/mol
• Exact Mass: 548.99
• IUPAC Name: (2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
• SMILES: C[C@H](Oc1ccc(Br)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O
• InChI: InChI=1S/C22H21Br2N3O4/c1-12(20(29)30)31-18-8-6-14(23)9-13(18)11-25-27-19(28)16-10-15(24)5-7-17(16)26-21(27)22(2,3)4/h5-12H,1-4H3,(H,29,30)/t12-/m0/s1
• InChIKey: OAQBJVHMIDNILF-LBPRGKRZSA-N
• XLogP: 4.95
• TPSA: 93.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.24
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (CID 126301463) is (2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is C[C@H](Oc1ccc(Br)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)C(=O)O.

What is the InChIKey of (2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?

The InChIKey is OAQBJVHMIDNILF-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21Br2N3O4/c1-12(20(29)30)31-18-8-6-14(23)9-13(18)11-25-27-19(28)16-10-15(24)5-7-17(16)26-21(27)22(2,3)4/h5-12H,1-4H3,(H,29,30)/t12-/m0/s1.

What are the key properties of (2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?

(2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid has a molecular weight of 551.24 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126301463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).