2-[(4-carbamimidoylbenzoyl)amino]-5-methoxy-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid

C22H22F3N3O8 — CID 67649696

About 2-[(4-carbamimidoylbenzoyl)amino]-5-methoxy-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid

2-[(4-carbamimidoylbenzoyl)amino]-5-methoxy-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67649696) has the molecular formula C22H22F3N3O8 and a molecular weight of 513.43 g/mol. Its IUPAC name is 2-[(4-carbamimidoylbenzoyl)amino]-5-methoxy-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(4-carbamimidoylbenzoyl)amino]-5-methoxy-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67649696
• Molecular Formula: C22H22F3N3O8
• Molecular Weight: 513.43 g/mol
• Exact Mass: 513.14
• IUPAC Name: 2-[(4-carbamimidoylbenzoyl)amino]-5-methoxy-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C(=O)NC(Oc2ccccc2)(C(=O)O)C(=O)CCOC)cc1
• InChI: InChI=1S/C20H21N3O6.C2HF3O2/c1-28-12-11-16(24)20(19(26)27,29-15-5-3-2-4-6-15)23-18(25)14-9-7-13(8-10-14)17(21)22;3-2(4,5)1(6)7/h2-10H,11-12H2,1H3,(H3,21,22)(H,23,25)(H,26,27);(H,6,7)
• InChIKey: WLOFTYXPKKKHDB-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 189.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamimidoylbenzoyl)amino]-5-methoxy-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(4-carbamimidoylbenzoyl)amino]-5-methoxy-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid (CID 67649696) is 2-[(4-carbamimidoylbenzoyl)amino]-5-methoxy-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(4-carbamimidoylbenzoyl)amino]-5-methoxy-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(4-carbamimidoylbenzoyl)amino]-5-methoxy-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C(=O)NC(Oc2ccccc2)(C(=O)O)C(=O)CCOC)cc1.

What is the InChIKey of 2-[(4-carbamimidoylbenzoyl)amino]-5-methoxy-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is WLOFTYXPKKKHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6.C2HF3O2/c1-28-12-11-16(24)20(19(26)27,29-15-5-3-2-4-6-15)23-18(25)14-9-7-13(8-10-14)17(21)22;3-2(4,5)1(6)7/h2-10H,11-12H2,1H3,(H3,21,22)(H,23,25)(H,26,27);(H,6,7).

What are the key properties of 2-[(4-carbamimidoylbenzoyl)amino]-5-methoxy-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid?

2-[(4-carbamimidoylbenzoyl)amino]-5-methoxy-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 513.43 g/mol, XLogP of 1.80, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-carbamimidoylbenzoyl)amino]-5-methoxy-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67649696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).