5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid

C33H37NO4 — CID 67074618

About 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid

5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid (PubChem CID 67074618) has the molecular formula C33H37NO4 and a molecular weight of 511.66 g/mol. Its IUPAC name is 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid
• PubChem CID: 67074618
• Molecular Formula: C33H37NO4
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.27
• IUPAC Name: 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid
• SMILES: Cc1ccc(-c2ccccc2C(C)OC[C@@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)cc1C(=O)O
• InChI: InChI=1S/C33H37NO4/c1-22-13-15-27(18-31(22)32(36)37)30-12-8-7-11-29(30)23(2)38-21-28(35)20-34-33(3,4)19-24-14-16-25-9-5-6-10-26(25)17-24/h5-18,23,28,34-35H,19-21H2,1-4H3,(H,36,37)/t23?,28-/m0/s1
• InChIKey: XAQQBJRFCRBAQO-WOKNPCPGSA-N
• XLogP: 6.56
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid?

The IUPAC name of 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid (CID 67074618) is 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid.

What is the SMILES notation for 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid?

The canonical SMILES for 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid is Cc1ccc(-c2ccccc2C(C)OC[C@@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)cc1C(=O)O.

What is the InChIKey of 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid?

The InChIKey is XAQQBJRFCRBAQO-WOKNPCPGSA-N. The full InChI is InChI=1S/C33H37NO4/c1-22-13-15-27(18-31(22)32(36)37)30-12-8-7-11-29(30)23(2)38-21-28(35)20-34-33(3,4)19-24-14-16-25-9-5-6-10-26(25)17-24/h5-18,23,28,34-35H,19-21H2,1-4H3,(H,36,37)/t23?,28-/m0/s1.

What are the key properties of 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid?

5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid has a molecular weight of 511.66 g/mol, XLogP of 6.56, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 67074618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).