2-[3-[4-[[amino-[(4-methylphenyl)methyl]carbamoyl]-propylamino]pent-4-enyl]phenoxy]-2-methylpropanoic acid

C27H37N3O4 — CID 89293737

About 2-[3-[4-[[amino-[(4-methylphenyl)methyl]carbamoyl]-propylamino]pent-4-enyl]phenoxy]-2-methylpropanoic acid

2-[3-[4-[[amino-[(4-methylphenyl)methyl]carbamoyl]-propylamino]pent-4-enyl]phenoxy]-2-methylpropanoic acid (PubChem CID 89293737) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-[3-[4-[[amino-[(4-methylphenyl)methyl]carbamoyl]-propylamino]pent-4-enyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[[amino-[(4-methylphenyl)methyl]carbamoyl]-propylamino]pent-4-enyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 89293737
• Molecular Formula: C27H37N3O4
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.28
• IUPAC Name: 2-[3-[4-[[amino-[(4-methylphenyl)methyl]carbamoyl]-propylamino]pent-4-enyl]phenoxy]-2-methylpropanoic acid
• SMILES: C=C(CCCc1cccc(OC(C)(C)C(=O)O)c1)N(CCC)C(=O)N(N)Cc1ccc(C)cc1
• InChI: InChI=1S/C27H37N3O4/c1-6-17-29(26(33)30(28)19-23-15-13-20(2)14-16-23)21(3)9-7-10-22-11-8-12-24(18-22)34-27(4,5)25(31)32/h8,11-16,18H,3,6-7,9-10,17,19,28H2,1-2,4-5H3,(H,31,32)
• InChIKey: ACQMTHPIIQAZPA-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 96.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[amino-[(4-methylphenyl)methyl]carbamoyl]-propylamino]pent-4-enyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[4-[[amino-[(4-methylphenyl)methyl]carbamoyl]-propylamino]pent-4-enyl]phenoxy]-2-methylpropanoic acid (CID 89293737) is 2-[3-[4-[[amino-[(4-methylphenyl)methyl]carbamoyl]-propylamino]pent-4-enyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[4-[[amino-[(4-methylphenyl)methyl]carbamoyl]-propylamino]pent-4-enyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[4-[[amino-[(4-methylphenyl)methyl]carbamoyl]-propylamino]pent-4-enyl]phenoxy]-2-methylpropanoic acid is C=C(CCCc1cccc(OC(C)(C)C(=O)O)c1)N(CCC)C(=O)N(N)Cc1ccc(C)cc1.

What is the InChIKey of 2-[3-[4-[[amino-[(4-methylphenyl)methyl]carbamoyl]-propylamino]pent-4-enyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is ACQMTHPIIQAZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-6-17-29(26(33)30(28)19-23-15-13-20(2)14-16-23)21(3)9-7-10-22-11-8-12-24(18-22)34-27(4,5)25(31)32/h8,11-16,18H,3,6-7,9-10,17,19,28H2,1-2,4-5H3,(H,31,32).

What are the key properties of 2-[3-[4-[[amino-[(4-methylphenyl)methyl]carbamoyl]-propylamino]pent-4-enyl]phenoxy]-2-methylpropanoic acid?

2-[3-[4-[[amino-[(4-methylphenyl)methyl]carbamoyl]-propylamino]pent-4-enyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 467.61 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[amino-[(4-methylphenyl)methyl]carbamoyl]-propylamino]pent-4-enyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 89293737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).