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

C21H27N3O6 — CID 7955613

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

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 7955613) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-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-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
• PubChem CID: 7955613
• Molecular Formula: C21H27N3O6
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.19
• IUPAC Name: [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
• SMILES: COc1ccccc1NC(=O)[C@H](C)OC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O
• InChI: InChI=1S/C21H27N3O6/c1-13-8-6-7-11-21(13)19(27)24(20(28)23-21)12-17(25)30-14(2)18(26)22-15-9-4-5-10-16(15)29-3/h4-5,9-10,13-14H,6-8,11-12H2,1-3H3,(H,22,26)(H,23,28)/t13-,14-,21-/m0/s1
• InChIKey: QHVZEIWMWOFXBD-RXSFTSLZSA-N
• XLogP: 2.07
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
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-(2-methoxyanilino)-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-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 7955613) is [(2S)-1-(2-methoxyanilino)-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-(2-methoxyanilino)-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-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is COc1ccccc1NC(=O)[C@H](C)OC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O.

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

The InChIKey is QHVZEIWMWOFXBD-RXSFTSLZSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-13-8-6-7-11-21(13)19(27)24(20(28)23-21)12-17(25)30-14(2)18(26)22-15-9-4-5-10-16(15)29-3/h4-5,9-10,13-14H,6-8,11-12H2,1-3H3,(H,22,26)(H,23,28)/t13-,14-,21-/m0/s1.

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

[(2S)-1-(2-methoxyanilino)-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 417.46 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2-methoxyanilino)-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 7955613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).