[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

C18H28N4O6 — CID 9061305

About [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (PubChem CID 9061305) has the molecular formula C18H28N4O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
• PubChem CID: 9061305
• Molecular Formula: C18H28N4O6
• Molecular Weight: 396.44 g/mol
• Exact Mass: 396.20
• IUPAC Name: [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
• SMILES: CC(C)NC(=O)NC(=O)[C@H](C)OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O
• InChI: InChI=1S/C18H28N4O6/c1-11(2)19-16(26)20-14(24)12(3)28-13(23)7-6-10-22-15(25)18(21-17(22)27)8-4-5-9-18/h11-12H,4-10H2,1-3H3,(H,21,27)(H2,19,20,24,26)/t12-/m0/s1
• InChIKey: MDHPCEUNHPMHLG-LBPRGKRZSA-N
• XLogP: 0.80
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.44
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?

The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (CID 9061305) is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.

What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?

The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is CC(C)NC(=O)NC(=O)[C@H](C)OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O.

What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?

The InChIKey is MDHPCEUNHPMHLG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H28N4O6/c1-11(2)19-16(26)20-14(24)12(3)28-13(23)7-6-10-22-15(25)18(21-17(22)27)8-4-5-9-18/h11-12H,4-10H2,1-3H3,(H,21,27)(H2,19,20,24,26)/t12-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate has a molecular weight of 396.44 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is sourced from PubChem (CID 9061305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).