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

C28H33NO4 — CID 53321603

About 4-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid

4-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid (PubChem CID 53321603) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid
• PubChem CID: 53321603
• Molecular Formula: C28H33NO4
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.24
• IUPAC Name: 4-[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(c1ccc(C(=O)O)cc1)C1CC1
• InChI: InChI=1S/C28H33NO4/c1-28(2,16-19-7-8-20-5-3-4-6-24(20)15-19)29-17-25(30)18-33-26(21-9-10-21)22-11-13-23(14-12-22)27(31)32/h3-8,11-15,21,25-26,29-30H,9-10,16-18H2,1-2H3,(H,31,32)/t25-,26?/m1/s1
• InChIKey: XVIRHCYHQMCJFE-DCWQJPKNSA-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 4-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid?

The IUPAC name of 4-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid (CID 53321603) is 4-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid?

The canonical SMILES for 4-[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(c1ccc(C(=O)O)cc1)C1CC1.

What is the InChIKey of 4-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid?

The InChIKey is XVIRHCYHQMCJFE-DCWQJPKNSA-N. The full InChI is InChI=1S/C28H33NO4/c1-28(2,16-19-7-8-20-5-3-4-6-24(20)15-19)29-17-25(30)18-33-26(21-9-10-21)22-11-13-23(14-12-22)27(31)32/h3-8,11-15,21,25-26,29-30H,9-10,16-18H2,1-2H3,(H,31,32)/t25-,26?/m1/s1.

What are the key properties of 4-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid?

4-[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 4-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid is sourced from PubChem (CID 53321603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).