(2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid

C21H19F3N6O7 — CID 87543175

About (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 87543175) has the molecular formula C21H19F3N6O7 and a molecular weight of 524.41 g/mol. Its IUPAC name is (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87543175
• Molecular Formula: C21H19F3N6O7
• Molecular Weight: 524.41 g/mol
• Exact Mass: 524.13
• IUPAC Name: (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
• SMILES: N[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)NCc1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H18N6O5.C2HF3O2/c20-16(19(26)21-10-13-4-2-1-3-5-13)8-14-11-23(12-22-14)17-7-6-15(24(27)28)9-18(17)25(29)30;3-2(4,5)1(6)7/h1-7,9,11-12,16H,8,10,20H2,(H,21,26);(H,6,7)/t16-;/m0./s1
• InChIKey: KWADQFNPKWPOEF-NTISSMGPSA-N
• XLogP: 2.51
• TPSA: 196.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.41
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid (CID 87543175) is (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid is N[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)NCc1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is KWADQFNPKWPOEF-NTISSMGPSA-N. The full InChI is InChI=1S/C19H18N6O5.C2HF3O2/c20-16(19(26)21-10-13-4-2-1-3-5-13)8-14-11-23(12-22-14)17-7-6-15(24(27)28)9-18(17)25(29)30;3-2(4,5)1(6)7/h1-7,9,11-12,16H,8,10,20H2,(H,21,26);(H,6,7)/t16-;/m0./s1.

What are the key properties of (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?

(2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 524.41 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87543175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).