[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate

C22H21N3O7 — CID 92786564

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate (PubChem CID 92786564) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
• PubChem CID: 92786564
• Molecular Formula: C22H21N3O7
• Molecular Weight: 439.42 g/mol
• Exact Mass: 439.14
• IUPAC Name: [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
• SMILES: C[C@H](OC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N3O7/c1-13(19(27)23-15-8-9-16-17(10-15)31-12-30-16)32-18(26)11-25-20(28)22(2,24-21(25)29)14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,23,27)(H,24,29)/t13-,22-/m0/s1
• InChIKey: RHSJNJKMJYRHSV-XMHCIUCPSA-N
• XLogP: 1.75
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.42
LogP ≤ 5	1.75
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 [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate?

The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate (CID 92786564) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate.

What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate?

The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate is C[C@H](OC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O)C(=O)Nc1ccc2c(c1)OCO2.

What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate?

The InChIKey is RHSJNJKMJYRHSV-XMHCIUCPSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-13(19(27)23-15-8-9-16-17(10-15)31-12-30-16)32-18(26)11-25-20(28)22(2,24-21(25)29)14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,23,27)(H,24,29)/t13-,22-/m0/s1.

What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate?

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate has a molecular weight of 439.42 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate is sourced from PubChem (CID 92786564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).