3-[(2-methylpropan-2-yl)oxy]-2-[[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]propanoic acid

C27H36N6O4 — CID 68520279

About 3-[(2-methylpropan-2-yl)oxy]-2-[[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]propanoic acid

3-[(2-methylpropan-2-yl)oxy]-2-[[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]propanoic acid (PubChem CID 68520279) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxy]-2-[[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2-methylpropan-2-yl)oxy]-2-[[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]propanoic acid
• PubChem CID: 68520279
• Molecular Formula: C27H36N6O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.28
• IUPAC Name: 3-[(2-methylpropan-2-yl)oxy]-2-[[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]propanoic acid
• SMILES: CCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)NC(COC(C)(C)C)C(=O)O
• InChI: InChI=1S/C27H36N6O4/c1-5-6-9-16-33(26(36)28-23(25(34)35)18-37-27(2,3)4)17-19-12-14-20(15-13-19)21-10-7-8-11-22(21)24-29-31-32-30-24/h7-8,10-15,23H,5-6,9,16-18H2,1-4H3,(H,28,36)(H,34,35)(H,29,30,31,32)
• InChIKey: JJBWFKJWSAKJTP-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 133.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-2-[[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]propanoic acid?

The IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-2-[[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]propanoic acid (CID 68520279) is 3-[(2-methylpropan-2-yl)oxy]-2-[[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]propanoic acid.

What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxy]-2-[[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]propanoic acid?

The canonical SMILES for 3-[(2-methylpropan-2-yl)oxy]-2-[[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]propanoic acid is CCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)NC(COC(C)(C)C)C(=O)O.

What is the InChIKey of 3-[(2-methylpropan-2-yl)oxy]-2-[[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]propanoic acid?

The InChIKey is JJBWFKJWSAKJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-5-6-9-16-33(26(36)28-23(25(34)35)18-37-27(2,3)4)17-19-12-14-20(15-13-19)21-10-7-8-11-22(21)24-29-31-32-30-24/h7-8,10-15,23H,5-6,9,16-18H2,1-4H3,(H,28,36)(H,34,35)(H,29,30,31,32).

What are the key properties of 3-[(2-methylpropan-2-yl)oxy]-2-[[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]propanoic acid?

3-[(2-methylpropan-2-yl)oxy]-2-[[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]propanoic acid has a molecular weight of 508.62 g/mol, XLogP of 4.50, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-methylpropan-2-yl)oxy]-2-[[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 68520279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).