(2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid

C18H13N7O10 — CID 90471959

About (2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid

(2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid (PubChem CID 90471959) has the molecular formula C18H13N7O10 and a molecular weight of 487.34 g/mol. Its IUPAC name is (2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
• PubChem CID: 90471959
• Molecular Formula: C18H13N7O10
• Molecular Weight: 487.34 g/mol
• Exact Mass: 487.07
• IUPAC Name: (2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
• SMILES: O=C(O)[C@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C18H13N7O10/c26-18(27)14(20-13-3-1-11(22(28)29)6-16(13)24(32)33)5-10-8-21(9-19-10)15-4-2-12(23(30)31)7-17(15)25(34)35/h1-4,6-9,14,20H,5H2,(H,26,27)/t14-/m0/s1
• InChIKey: WOZYZMUUGRWSLF-AWEZNQCLSA-N
• XLogP: 2.61
• TPSA: 239.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.34
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid?

The IUPAC name of (2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid (CID 90471959) is (2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid.

What is the SMILES notation for (2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid?

The canonical SMILES for (2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid is O=C(O)[C@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of (2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid?

The InChIKey is WOZYZMUUGRWSLF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H13N7O10/c26-18(27)14(20-13-3-1-11(22(28)29)6-16(13)24(32)33)5-10-8-21(9-19-10)15-4-2-12(23(30)31)7-17(15)25(34)35/h1-4,6-9,14,20H,5H2,(H,26,27)/t14-/m0/s1.

What are the key properties of (2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid?

(2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid has a molecular weight of 487.34 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 90471959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).