2-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid

C28H33NO4 — CID 53324272

About 2-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid

2-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid (PubChem CID 53324272) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid
• PubChem CID: 53324272
• Molecular Formula: C28H33NO4
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.24
• IUPAC Name: 2-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid
• SMILES: CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COC(c1ccccc1C(=O)O)C1CC1
• InChI: InChI=1S/C28H33NO4/c1-28(2,16-19-11-12-20-7-3-4-8-22(20)15-19)29-17-23(30)18-33-26(21-13-14-21)24-9-5-6-10-25(24)27(31)32/h3-12,15,21,23,26,29-30H,13-14,16-18H2,1-2H3,(H,31,32)/t23-,26?/m1/s1
• InChIKey: XANOFYBHZAZXBD-GEPVFLLWSA-N
• XLogP: 4.98
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid?

The IUPAC name of 2-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid (CID 53324272) is 2-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid.

What is the SMILES notation for 2-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid?

The canonical SMILES for 2-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid is CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COC(c1ccccc1C(=O)O)C1CC1.

What is the InChIKey of 2-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid?

The InChIKey is XANOFYBHZAZXBD-GEPVFLLWSA-N. The full InChI is InChI=1S/C28H33NO4/c1-28(2,16-19-11-12-20-7-3-4-8-22(20)15-19)29-17-23(30)18-33-26(21-13-14-21)24-9-5-6-10-25(24)27(31)32/h3-12,15,21,23,26,29-30H,13-14,16-18H2,1-2H3,(H,31,32)/t23-,26?/m1/s1.

What are the key properties of 2-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid?

2-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid has a molecular weight of 447.58 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid is sourced from PubChem (CID 53324272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).