(2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid

C14H7Br4N3O4 — CID 1179790

About (2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid (PubChem CID 1179790) has the molecular formula C14H7Br4N3O4 and a molecular weight of 600.84 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid
• PubChem CID: 1179790
• Molecular Formula: C14H7Br4N3O4
• Molecular Weight: 600.84 g/mol
• Exact Mass: 596.72
• IUPAC Name: (2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid
• SMILES: O=C(O)[C@H](Cc1cnc[nH]1)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
• InChI: InChI=1S/C14H7Br4N3O4/c15-8-6-7(9(16)11(18)10(8)17)13(23)21(12(6)22)5(14(24)25)1-4-2-19-3-20-4/h2-3,5H,1H2,(H,19,20)(H,24,25)/t5-/m0/s1
• InChIKey: ZEHYBFIGHOHRPX-YFKPBYRVSA-N
• XLogP: 3.75
• TPSA: 103.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.84
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid?

The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid (CID 1179790) is (2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid.

What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid?

The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid is O=C(O)[C@H](Cc1cnc[nH]1)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O.

What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid?

The InChIKey is ZEHYBFIGHOHRPX-YFKPBYRVSA-N. The full InChI is InChI=1S/C14H7Br4N3O4/c15-8-6-7(9(16)11(18)10(8)17)13(23)21(12(6)22)5(14(24)25)1-4-2-19-3-20-4/h2-3,5H,1H2,(H,19,20)(H,24,25)/t5-/m0/s1.

What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid?

(2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid has a molecular weight of 600.84 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid is sourced from PubChem (CID 1179790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).