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

C32H35NO5 — CID 59016705

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

2-hydroxy-4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid (PubChem CID 59016705) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is 2-hydroxy-4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid
• PubChem CID: 59016705
• Molecular Formula: C32H35NO5
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.25
• IUPAC Name: 2-hydroxy-4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid
• SMILES: C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1-c1ccc(C(=O)O)c(O)c1
• InChI: InChI=1S/C32H35NO5/c1-21(27-10-6-7-11-28(27)25-14-15-29(31(36)37)30(35)17-25)38-20-26(34)19-33-32(2,3)18-22-12-13-23-8-4-5-9-24(23)16-22/h4-17,21,26,33-35H,18-20H2,1-3H3,(H,36,37)/t21-,26-/m1/s1
• InChIKey: WQCSIAWKADVWGH-QFQXNSOFSA-N
• XLogP: 5.96
• TPSA: 99.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-hydroxy-4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid (CID 59016705) is 2-hydroxy-4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid.

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

The canonical SMILES for 2-hydroxy-4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid is C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1-c1ccc(C(=O)O)c(O)c1.

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

The InChIKey is WQCSIAWKADVWGH-QFQXNSOFSA-N. The full InChI is InChI=1S/C32H35NO5/c1-21(27-10-6-7-11-28(27)25-14-15-29(31(36)37)30(35)17-25)38-20-26(34)19-33-32(2,3)18-22-12-13-23-8-4-5-9-24(23)16-22/h4-17,21,26,33-35H,18-20H2,1-3H3,(H,36,37)/t21-,26-/m1/s1.

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

2-hydroxy-4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid has a molecular weight of 513.63 g/mol, XLogP of 5.96, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 59016705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).