[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate

C17H19N3O5 — CID 8587969

About [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate

[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate (PubChem CID 8587969) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate.

Molecular Properties

• Compound Name: [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
• PubChem CID: 8587969
• Molecular Formula: C17H19N3O5
• Molecular Weight: 345.36 g/mol
• Exact Mass: 345.13
• IUPAC Name: [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
• SMILES: C[C@H](OC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)C(N)=O
• InChI: InChI=1S/C17H19N3O5/c1-10(14(18)22)25-13(21)9-20-15(23)17(19-16(20)24)8-4-6-11-5-2-3-7-12(11)17/h2-3,5,7,10H,4,6,8-9H2,1H3,(H2,18,22)(H,19,24)/t10-,17-/m0/s1
• InChIKey: PEFAKPDSZLZCDH-BTDLBPIBSA-N
• XLogP: 0.19
• TPSA: 118.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.36
LogP ≤ 5	0.19
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-amino-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate?

The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate (CID 8587969) is [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate.

What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate?

The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate is C[C@H](OC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)C(N)=O.

What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate?

The InChIKey is PEFAKPDSZLZCDH-BTDLBPIBSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-10(14(18)22)25-13(21)9-20-15(23)17(19-16(20)24)8-4-6-11-5-2-3-7-12(11)17/h2-3,5,7,10H,4,6,8-9H2,1H3,(H2,18,22)(H,19,24)/t10-,17-/m0/s1.

What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate?

[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate has a molecular weight of 345.36 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-amino-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate is sourced from PubChem (CID 8587969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).