[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

C18H22ClN3O5 — CID 8957762

About [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 8957762) has the molecular formula C18H22ClN3O5 and a molecular weight of 395.84 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
• PubChem CID: 8957762
• Molecular Formula: C18H22ClN3O5
• Molecular Weight: 395.84 g/mol
• Exact Mass: 395.12
• IUPAC Name: [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
• SMILES: CC[C@@]1(C)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2C)C1=O
• InChI: InChI=1S/C18H22ClN3O5/c1-5-18(4)16(25)22(17(26)21-18)9-14(23)27-11(3)15(24)20-13-8-6-7-12(19)10(13)2/h6-8,11H,5,9H2,1-4H3,(H,20,24)(H,21,26)/t11-,18+/m0/s1
• InChIKey: VVZYIJIOAGWWTL-BBATYDOGSA-N
• XLogP: 2.24
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.84
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
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-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?

The IUPAC name of [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (CID 8957762) is [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

What is the SMILES notation for [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?

The canonical SMILES for [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is CC[C@@]1(C)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2C)C1=O.

What is the InChIKey of [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?

The InChIKey is VVZYIJIOAGWWTL-BBATYDOGSA-N. The full InChI is InChI=1S/C18H22ClN3O5/c1-5-18(4)16(25)22(17(26)21-18)9-14(23)27-11(3)15(24)20-13-8-6-7-12(19)10(13)2/h6-8,11H,5,9H2,1-4H3,(H,20,24)(H,21,26)/t11-,18+/m0/s1.

What are the key properties of [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?

[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 395.84 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 8957762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).