methyl (2S,3R)-2-[[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]amino]-3-methylpentanoate

C18H27N3O7 — CID 8653917

About methyl (2S,3R)-2-[[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]amino]-3-methylpentanoate

methyl (2S,3R)-2-[[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]amino]-3-methylpentanoate (PubChem CID 8653917) has the molecular formula C18H27N3O7 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]amino]-3-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S,3R)-2-[[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]amino]-3-methylpentanoate
• PubChem CID: 8653917
• Molecular Formula: C18H27N3O7
• Molecular Weight: 397.43 g/mol
• Exact Mass: 397.18
• IUPAC Name: methyl (2S,3R)-2-[[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]amino]-3-methylpentanoate
• SMILES: CC[C@@H](C)[C@H](NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O)C(=O)OC
• InChI: InChI=1S/C18H27N3O7/c1-4-11(2)14(15(24)27-3)19-12(22)10-28-13(23)9-21-16(25)18(20-17(21)26)7-5-6-8-18/h11,14H,4-10H2,1-3H3,(H,19,22)(H,20,26)/t11-,14+/m1/s1
• InChIKey: KOTOCQKVIRPFEO-RISCZKNCSA-N
• XLogP: 0.10
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.43
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]amino]-3-methylpentanoate?

The IUPAC name of methyl (2S,3R)-2-[[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]amino]-3-methylpentanoate (CID 8653917) is methyl (2S,3R)-2-[[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]amino]-3-methylpentanoate.

What is the SMILES notation for methyl (2S,3R)-2-[[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]amino]-3-methylpentanoate?

The canonical SMILES for methyl (2S,3R)-2-[[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]amino]-3-methylpentanoate is CC[C@@H](C)[C@H](NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O)C(=O)OC.

What is the InChIKey of methyl (2S,3R)-2-[[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]amino]-3-methylpentanoate?

The InChIKey is KOTOCQKVIRPFEO-RISCZKNCSA-N. The full InChI is InChI=1S/C18H27N3O7/c1-4-11(2)14(15(24)27-3)19-12(22)10-28-13(23)9-21-16(25)18(20-17(21)26)7-5-6-8-18/h11,14H,4-10H2,1-3H3,(H,19,22)(H,20,26)/t11-,14+/m1/s1.

What are the key properties of methyl (2S,3R)-2-[[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]amino]-3-methylpentanoate?

methyl (2S,3R)-2-[[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]amino]-3-methylpentanoate has a molecular weight of 397.43 g/mol, XLogP of 0.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R)-2-[[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 8653917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).