[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium

C18H29N2O7+ — CID 158729393

About [(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium

[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium (PubChem CID 158729393) has the molecular formula C18H29N2O7+ and a molecular weight of 385.44 g/mol. Its IUPAC name is [(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium.

Molecular Properties

• Compound Name: [(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
• PubChem CID: 158729393
• Molecular Formula: C18H29N2O7+
• Molecular Weight: 385.44 g/mol
• Exact Mass: 385.20
• IUPAC Name: [(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
• SMILES: C=[N+]=CC(=O)CC[C@H](NC(=O)O[C@H](C)OC(=O)C(C)(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C18H28N2O7/c1-11(2)25-15(22)14(9-8-13(21)10-19-7)20-17(24)27-12(3)26-16(23)18(4,5)6/h10-12,14H,7-9H2,1-6H3/p+1/t12-,14+/m1/s1
• InChIKey: CWSZEFPEDZJZAL-OCCSQVGLSA-O
• XLogP: 1.16
• TPSA: 122.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.44
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium?

The IUPAC name of [(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium (CID 158729393) is [(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium.

What is the SMILES notation for [(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium?

The canonical SMILES for [(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium is C=[N+]=CC(=O)CC[C@H](NC(=O)O[C@H](C)OC(=O)C(C)(C)C)C(=O)OC(C)C.

What is the InChIKey of [(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium?

The InChIKey is CWSZEFPEDZJZAL-OCCSQVGLSA-O. The full InChI is InChI=1S/C18H28N2O7/c1-11(2)25-15(22)14(9-8-13(21)10-19-7)20-17(24)27-12(3)26-16(23)18(4,5)6/h10-12,14H,7-9H2,1-6H3/p+1/t12-,14+/m1/s1.

What are the key properties of [(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium?

[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium has a molecular weight of 385.44 g/mol, XLogP of 1.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium is sourced from PubChem (CID 158729393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).