3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-3-naphthalen-2-ylpyrazol-1-yl)ethoxy]phenyl]propanoic acid

C30H33N3O5 — CID 69232333

About 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-3-naphthalen-2-ylpyrazol-1-yl)ethoxy]phenyl]propanoic acid

3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-3-naphthalen-2-ylpyrazol-1-yl)ethoxy]phenyl]propanoic acid (PubChem CID 69232333) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-3-naphthalen-2-ylpyrazol-1-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-3-naphthalen-2-ylpyrazol-1-yl)ethoxy]phenyl]propanoic acid
• PubChem CID: 69232333
• Molecular Formula: C30H33N3O5
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.24
• IUPAC Name: 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-3-naphthalen-2-ylpyrazol-1-yl)ethoxy]phenyl]propanoic acid
• SMILES: Cc1cc(-c2ccc3ccccc3c2)nn1CCOc1ccc(CCC(=O)O)c(C(N)C(=O)OC(C)C)c1
• InChI: InChI=1S/C30H33N3O5/c1-19(2)38-30(36)29(31)26-18-25(12-10-22(26)11-13-28(34)35)37-15-14-33-20(3)16-27(32-33)24-9-8-21-6-4-5-7-23(21)17-24/h4-10,12,16-19,29H,11,13-15,31H2,1-3H3,(H,34,35)
• InChIKey: IBQFVZZDLNIRNC-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 116.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-3-naphthalen-2-ylpyrazol-1-yl)ethoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-3-naphthalen-2-ylpyrazol-1-yl)ethoxy]phenyl]propanoic acid (CID 69232333) is 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-3-naphthalen-2-ylpyrazol-1-yl)ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-3-naphthalen-2-ylpyrazol-1-yl)ethoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-3-naphthalen-2-ylpyrazol-1-yl)ethoxy]phenyl]propanoic acid is Cc1cc(-c2ccc3ccccc3c2)nn1CCOc1ccc(CCC(=O)O)c(C(N)C(=O)OC(C)C)c1.

What is the InChIKey of 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-3-naphthalen-2-ylpyrazol-1-yl)ethoxy]phenyl]propanoic acid?

The InChIKey is IBQFVZZDLNIRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-19(2)38-30(36)29(31)26-18-25(12-10-22(26)11-13-28(34)35)37-15-14-33-20(3)16-27(32-33)24-9-8-21-6-4-5-7-23(21)17-24/h4-10,12,16-19,29H,11,13-15,31H2,1-3H3,(H,34,35).

What are the key properties of 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-3-naphthalen-2-ylpyrazol-1-yl)ethoxy]phenyl]propanoic acid?

3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-3-naphthalen-2-ylpyrazol-1-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 515.61 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-3-naphthalen-2-ylpyrazol-1-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69232333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).