2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid

C21H21NO6 — CID 174214263

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid (PubChem CID 174214263) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
• PubChem CID: 174214263
• Molecular Formula: C21H21NO6
• Molecular Weight: 383.40 g/mol
• Exact Mass: 383.14
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
• SMILES: CC(C)(C)OC(=O)NC(C(=O)O)c1ccc2c(c1)C(=O)c1ccccc1CO2
• InChI: InChI=1S/C21H21NO6/c1-21(2,3)28-20(26)22-17(19(24)25)12-8-9-16-15(10-12)18(23)14-7-5-4-6-13(14)11-27-16/h4-10,17H,11H2,1-3H3,(H,22,26)(H,24,25)
• InChIKey: ZJUQIIATLVNQGN-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.40
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid (CID 174214263) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)c1ccc2c(c1)C(=O)c1ccccc1CO2.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid?

The InChIKey is ZJUQIIATLVNQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-21(2,3)28-20(26)22-17(19(24)25)12-8-9-16-15(10-12)18(23)14-7-5-4-6-13(14)11-27-16/h4-10,17H,11H2,1-3H3,(H,22,26)(H,24,25).

What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid?

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid has a molecular weight of 383.40 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid is sourced from PubChem (CID 174214263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).