2-[methyl-[2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]propanoic acid

C19H31N3O5 — CID 119358842

About 2-[methyl-[2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]propanoic acid

2-[methyl-[2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]propanoic acid (PubChem CID 119358842) has the molecular formula C19H31N3O5 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[methyl-[2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[methyl-[2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]propanoic acid
• PubChem CID: 119358842
• Molecular Formula: C19H31N3O5
• Molecular Weight: 381.47 g/mol
• Exact Mass: 381.23
• IUPAC Name: 2-[methyl-[2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]propanoic acid
• SMILES: CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N(C)C(C)C(=O)O)C2=O
• InChI: InChI=1S/C19H31N3O5/c1-6-18(3,4)13-7-9-19(10-8-13)16(26)22(17(27)20-19)11-14(23)21(5)12(2)15(24)25/h12-13H,6-11H2,1-5H3,(H,20,27)(H,24,25)
• InChIKey: KYJQPKJEEXPCBV-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.47
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]propanoic acid?

The IUPAC name of 2-[methyl-[2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]propanoic acid (CID 119358842) is 2-[methyl-[2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]propanoic acid.

What is the SMILES notation for 2-[methyl-[2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]propanoic acid?

The canonical SMILES for 2-[methyl-[2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]propanoic acid is CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N(C)C(C)C(=O)O)C2=O.

What is the InChIKey of 2-[methyl-[2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]propanoic acid?

The InChIKey is KYJQPKJEEXPCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5/c1-6-18(3,4)13-7-9-19(10-8-13)16(26)22(17(27)20-19)11-14(23)21(5)12(2)15(24)25/h12-13H,6-11H2,1-5H3,(H,20,27)(H,24,25).

What are the key properties of 2-[methyl-[2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]propanoic acid?

2-[methyl-[2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]propanoic acid has a molecular weight of 381.47 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-[2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 119358842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).