5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid

C17H24N3O5- — CID 143958593

About 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid

5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid (PubChem CID 143958593) has the molecular formula C17H24N3O5- and a molecular weight of 350.40 g/mol. Its IUPAC name is 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid.

Molecular Properties

• Compound Name: 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid
• PubChem CID: 143958593
• Molecular Formula: C17H24N3O5-
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.17
• IUPAC Name: 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid
• SMILES: CC(C)(C)OC(=O)N1CCCN(c2ccc(N[O-])c(C(=O)O)c2)CC1
• InChI: InChI=1S/C17H24N3O5/c1-17(2,3)25-16(23)20-8-4-7-19(9-10-20)12-5-6-14(18-24)13(11-12)15(21)22/h5-6,11,18H,4,7-10H2,1-3H3,(H,21,22)/q-1
• InChIKey: KLTPLIWMVSCXBA-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.40
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid?

The IUPAC name of 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid (CID 143958593) is 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid.

What is the SMILES notation for 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid?

The canonical SMILES for 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid is CC(C)(C)OC(=O)N1CCCN(c2ccc(N[O-])c(C(=O)O)c2)CC1.

What is the InChIKey of 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid?

The InChIKey is KLTPLIWMVSCXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N3O5/c1-17(2,3)25-16(23)20-8-4-7-19(9-10-20)12-5-6-14(18-24)13(11-12)15(21)22/h5-6,11,18H,4,7-10H2,1-3H3,(H,21,22)/q-1.

What are the key properties of 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid?

5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid has a molecular weight of 350.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid is sourced from PubChem (CID 143958593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).