3-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]prop-2-ynoic acid

C28H31NO4 — CID 11155032

About 3-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]prop-2-ynoic acid

3-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]prop-2-ynoic acid (PubChem CID 11155032) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]prop-2-ynoic acid.

Molecular Properties

• Compound Name: 3-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]prop-2-ynoic acid
• PubChem CID: 11155032
• Molecular Formula: C28H31NO4
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.23
• IUPAC Name: 3-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]prop-2-ynoic acid
• SMILES: CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1C#CC(=O)O
• InChI: InChI=1S/C28H31NO4/c1-20(26-11-7-6-9-23(26)14-15-27(31)32)33-19-25(30)18-29-28(2,3)17-21-12-13-22-8-4-5-10-24(22)16-21/h4-13,16,20,25,29-30H,17-19H2,1-3H3,(H,31,32)/t20?,25-/m1/s1
• InChIKey: USYVYPWDCXXHFT-GBAXHLBXSA-N
• XLogP: 4.33
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]prop-2-ynoic acid (CID 11155032) is 3-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]prop-2-ynoic acid.

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

The canonical SMILES for 3-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]prop-2-ynoic acid is CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1C#CC(=O)O.

What is the InChIKey of 3-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]prop-2-ynoic acid?

The InChIKey is USYVYPWDCXXHFT-GBAXHLBXSA-N. The full InChI is InChI=1S/C28H31NO4/c1-20(26-11-7-6-9-23(26)14-15-27(31)32)33-19-25(30)18-29-28(2,3)17-21-12-13-22-8-4-5-10-24(22)16-21/h4-13,16,20,25,29-30H,17-19H2,1-3H3,(H,31,32)/t20?,25-/m1/s1.

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

3-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]prop-2-ynoic acid has a molecular weight of 445.56 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]prop-2-ynoic acid is sourced from PubChem (CID 11155032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).