[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C22H28N2O5 — CID 11906103

About [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 11906103) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

• Compound Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
• PubChem CID: 11906103
• Molecular Formula: C22H28N2O5
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.20
• IUPAC Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
• SMILES: Cc1ccc(C(=O)[C@H](C)OC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1C
• InChI: InChI=1S/C22H28N2O5/c1-13-8-9-17(11-14(13)2)19(26)16(4)29-18(25)12-24-20(27)22(23-21(24)28)10-6-5-7-15(22)3/h8-9,11,15-16H,5-7,10,12H2,1-4H3,(H,23,28)/t15-,16-,22-/m0/s1
• InChIKey: CSGSKSWODAKBJY-WCJKSRRJSA-N
• XLogP: 2.92
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

The IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 11906103) is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

What is the SMILES notation for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

The canonical SMILES for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is Cc1ccc(C(=O)[C@H](C)OC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1C.

What is the InChIKey of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

The InChIKey is CSGSKSWODAKBJY-WCJKSRRJSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-13-8-9-17(11-14(13)2)19(26)16(4)29-18(25)12-24-20(27)22(23-21(24)28)10-6-5-7-15(22)3/h8-9,11,15-16H,5-7,10,12H2,1-4H3,(H,23,28)/t15-,16-,22-/m0/s1.

What are the key properties of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 400.48 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 11906103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).