2-amino-2-methylpropanoic acid;2-(6-bromo-2-cyclopropyl-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-cyclopropyl-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid

C44H57BrF2N6O12 — CID 158961258

About 2-amino-2-methylpropanoic acid;2-(6-bromo-2-cyclopropyl-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-cyclopropyl-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid

2-amino-2-methylpropanoic acid;2-(6-bromo-2-cyclopropyl-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-cyclopropyl-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid (PubChem CID 158961258) has the molecular formula C44H57BrF2N6O12 and a molecular weight of 979.87 g/mol. Its IUPAC name is 2-amino-2-methylpropanoic acid;2-(6-bromo-2-cyclopropyl-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-cyclopropyl-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-amino-2-methylpropanoic acid;2-(6-bromo-2-cyclopropyl-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-cyclopropyl-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid
• PubChem CID: 158961258
• Molecular Formula: C44H57BrF2N6O12
• Molecular Weight: 979.87 g/mol
• Exact Mass: 978.32
• IUPAC Name: 2-amino-2-methylpropanoic acid;2-(6-bromo-2-cyclopropyl-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-cyclopropyl-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid
• SMILES: CC(C)(C)OC(=O)OCCOc1nc(C2CC2)nc2c(F)cc(Br)cc12.CC(C)(C)OC(=O)OCCOc1nc(C2CC2)nc2c(F)cc(NC(C)(C)C(=O)O)cc12.CC(C)(N)C(=O)O
• InChI: InChI=1S/C22H28FN3O6.C18H20BrFN2O4.C4H9NO2/c1-21(2,3)32-20(29)31-9-8-30-18-14-10-13(26-22(4,5)19(27)28)11-15(23)16(14)24-17(25-18)12-6-7-12;1-18(2,3)26-17(23)25-7-6-24-16-12-8-11(19)9-13(20)14(12)21-15(22-16)10-4-5-10;1-4(2,5)3(6)7/h10-12,26H,6-9H2,1-5H3,(H,27,28);8-10H,4-7H2,1-3H3;5H2,1-2H3,(H,6,7)
• InChIKey: JMQPPVZCHYWSTC-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 253.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.87
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methylpropanoic acid;2-(6-bromo-2-cyclopropyl-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-cyclopropyl-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid?

The IUPAC name of 2-amino-2-methylpropanoic acid;2-(6-bromo-2-cyclopropyl-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-cyclopropyl-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid (CID 158961258) is 2-amino-2-methylpropanoic acid;2-(6-bromo-2-cyclopropyl-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-cyclopropyl-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid.

What is the SMILES notation for 2-amino-2-methylpropanoic acid;2-(6-bromo-2-cyclopropyl-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-cyclopropyl-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid?

The canonical SMILES for 2-amino-2-methylpropanoic acid;2-(6-bromo-2-cyclopropyl-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-cyclopropyl-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid is CC(C)(C)OC(=O)OCCOc1nc(C2CC2)nc2c(F)cc(Br)cc12.CC(C)(C)OC(=O)OCCOc1nc(C2CC2)nc2c(F)cc(NC(C)(C)C(=O)O)cc12.CC(C)(N)C(=O)O.

What is the InChIKey of 2-amino-2-methylpropanoic acid;2-(6-bromo-2-cyclopropyl-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-cyclopropyl-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid?

The InChIKey is JMQPPVZCHYWSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O6.C18H20BrFN2O4.C4H9NO2/c1-21(2,3)32-20(29)31-9-8-30-18-14-10-13(26-22(4,5)19(27)28)11-15(23)16(14)24-17(25-18)12-6-7-12;1-18(2,3)26-17(23)25-7-6-24-16-12-8-11(19)9-13(20)14(12)21-15(22-16)10-4-5-10;1-4(2,5)3(6)7/h10-12,26H,6-9H2,1-5H3,(H,27,28);8-10H,4-7H2,1-3H3;5H2,1-2H3,(H,6,7).

What are the key properties of 2-amino-2-methylpropanoic acid;2-(6-bromo-2-cyclopropyl-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-cyclopropyl-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid?

2-amino-2-methylpropanoic acid;2-(6-bromo-2-cyclopropyl-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-cyclopropyl-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid has a molecular weight of 979.87 g/mol, XLogP of 8.80, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-methylpropanoic acid;2-(6-bromo-2-cyclopropyl-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-cyclopropyl-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 158961258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).