[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

C22H19N3O7 — CID 26536679

About [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 26536679) has the molecular formula C22H19N3O7 and a molecular weight of 437.41 g/mol. Its IUPAC name is [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

• Compound Name: [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
• PubChem CID: 26536679
• Molecular Formula: C22H19N3O7
• Molecular Weight: 437.41 g/mol
• Exact Mass: 437.12
• IUPAC Name: [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
• SMILES: C[C@@H](C(=O)O[C@@H](C(=O)NC1CC1)c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
• InChI: InChI=1S/C22H19N3O7/c1-12(24-20(27)15-8-5-9-16(25(30)31)17(15)21(24)28)22(29)32-18(13-6-3-2-4-7-13)19(26)23-14-10-11-14/h2-9,12,14,18H,10-11H2,1H3,(H,23,26)/t12-,18+/m0/s1
• InChIKey: XGIBTMSAJAHGRF-KPZWWZAWSA-N
• XLogP: 2.14
• TPSA: 135.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.41
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?

The IUPAC name of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (CID 26536679) is [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.

What is the SMILES notation for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?

The canonical SMILES for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is C[C@@H](C(=O)O[C@@H](C(=O)NC1CC1)c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.

What is the InChIKey of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?

The InChIKey is XGIBTMSAJAHGRF-KPZWWZAWSA-N. The full InChI is InChI=1S/C22H19N3O7/c1-12(24-20(27)15-8-5-9-16(25(30)31)17(15)21(24)28)22(29)32-18(13-6-3-2-4-7-13)19(26)23-14-10-11-14/h2-9,12,14,18H,10-11H2,1H3,(H,23,26)/t12-,18+/m0/s1.

What are the key properties of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 437.41 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 26536679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).