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

C42H57BrF2N6O14 — CID 160999978

About 2-amino-2-methylpropanoic acid;2-(6-bromo-2-ethoxy-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-ethoxy-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-ethoxy-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-ethoxy-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid (PubChem CID 160999978) has the molecular formula C42H57BrF2N6O14 and a molecular weight of 987.85 g/mol. Its IUPAC name is 2-amino-2-methylpropanoic acid;2-(6-bromo-2-ethoxy-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-ethoxy-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-ethoxy-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-ethoxy-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid
• PubChem CID: 160999978
• Molecular Formula: C42H57BrF2N6O14
• Molecular Weight: 987.85 g/mol
• Exact Mass: 986.31
• IUPAC Name: 2-amino-2-methylpropanoic acid;2-(6-bromo-2-ethoxy-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-ethoxy-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid
• SMILES: CC(C)(N)C(=O)O.CCOc1nc(OCCOC(=O)OC(C)(C)C)c2cc(Br)cc(F)c2n1.CCOc1nc(OCCOC(=O)OC(C)(C)C)c2cc(NC(C)(C)C(=O)O)cc(F)c2n1
• InChI: InChI=1S/C21H28FN3O7.C17H20BrFN2O5.C4H9NO2/c1-7-29-18-23-15-13(10-12(11-14(15)22)25-21(5,6)17(26)27)16(24-18)30-8-9-31-19(28)32-20(2,3)4;1-5-23-15-20-13-11(8-10(18)9-12(13)19)14(21-15)24-6-7-25-16(22)26-17(2,3)4;1-4(2,5)3(6)7/h10-11,25H,7-9H2,1-6H3,(H,26,27);8-9H,5-7H2,1-4H3;5H2,1-2H3,(H,6,7)
• InChIKey: TVSXHHMBFHMZJF-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 272.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.85
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-ethoxy-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-ethoxy-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-ethoxy-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-ethoxy-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid (CID 160999978) is 2-amino-2-methylpropanoic acid;2-(6-bromo-2-ethoxy-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-ethoxy-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-ethoxy-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-ethoxy-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-ethoxy-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-ethoxy-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid is CC(C)(N)C(=O)O.CCOc1nc(OCCOC(=O)OC(C)(C)C)c2cc(Br)cc(F)c2n1.CCOc1nc(OCCOC(=O)OC(C)(C)C)c2cc(NC(C)(C)C(=O)O)cc(F)c2n1.

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

The InChIKey is TVSXHHMBFHMZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O7.C17H20BrFN2O5.C4H9NO2/c1-7-29-18-23-15-13(10-12(11-14(15)22)25-21(5,6)17(26)27)16(24-18)30-8-9-31-19(28)32-20(2,3)4;1-5-23-15-20-13-11(8-10(18)9-12(13)19)14(21-15)24-6-7-25-16(22)26-17(2,3)4;1-4(2,5)3(6)7/h10-11,25H,7-9H2,1-6H3,(H,26,27);8-9H,5-7H2,1-4H3;5H2,1-2H3,(H,6,7).

What are the key properties of 2-amino-2-methylpropanoic acid;2-(6-bromo-2-ethoxy-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-ethoxy-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-ethoxy-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-ethoxy-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid has a molecular weight of 987.85 g/mol, XLogP of 7.84, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-methylpropanoic acid;2-(6-bromo-2-ethoxy-8-fluoroquinazolin-4-yl)oxyethyl tert-butyl carbonate;2-[[2-ethoxy-8-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 160999978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).