2-amino-3-[4-[[N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

C22H27N5O4 — CID 118138696

About 2-amino-3-[4-[[N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

2-amino-3-[4-[[N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138696) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-amino-3-[4-[[N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[4-[[N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
• PubChem CID: 118138696
• Molecular Formula: C22H27N5O4
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.21
• IUPAC Name: 2-amino-3-[4-[[N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
• SMILES: N/C(=N\Cc1ccccc1N1CCOCC1)NC(=O)c1ccc(CC(N)C(=O)O)cc1
• InChI: InChI=1S/C22H27N5O4/c23-18(21(29)30)13-15-5-7-16(8-6-15)20(28)26-22(24)25-14-17-3-1-2-4-19(17)27-9-11-31-12-10-27/h1-8,18H,9-14,23H2,(H,29,30)(H3,24,25,26,28)
• InChIKey: LRSQIJAOTMUUJF-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 143.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[[N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The IUPAC name of 2-amino-3-[4-[[N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138696) is 2-amino-3-[4-[[N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

What is the SMILES notation for 2-amino-3-[4-[[N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The canonical SMILES for 2-amino-3-[4-[[N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is N/C(=N\Cc1ccccc1N1CCOCC1)NC(=O)c1ccc(CC(N)C(=O)O)cc1.

What is the InChIKey of 2-amino-3-[4-[[N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The InChIKey is LRSQIJAOTMUUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c23-18(21(29)30)13-15-5-7-16(8-6-15)20(28)26-22(24)25-14-17-3-1-2-4-19(17)27-9-11-31-12-10-27/h1-8,18H,9-14,23H2,(H,29,30)(H3,24,25,26,28).

What are the key properties of 2-amino-3-[4-[[N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

2-amino-3-[4-[[N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 425.49 g/mol, XLogP of 0.72, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-[[N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).