3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid

C31H34N2O3S — CID 143905176

About 3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid

3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid (PubChem CID 143905176) has the molecular formula C31H34N2O3S and a molecular weight of 514.69 g/mol. Its IUPAC name is 3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid
• PubChem CID: 143905176
• Molecular Formula: C31H34N2O3S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.23
• IUPAC Name: 3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid
• SMILES: CN(C[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)Sc1cccc(-c2cccc(C(=O)O)c2)c1
• InChI: InChI=1S/C31H34N2O3S/c1-31(2,19-22-14-15-23-8-4-5-9-24(23)16-22)32-20-28(34)21-33(3)37-29-13-7-11-26(18-29)25-10-6-12-27(17-25)30(35)36/h4-18,28,32,34H,19-21H2,1-3H3,(H,35,36)/t28-/m1/s1
• InChIKey: MOSLUYZVUWOEQK-MUUNZHRXSA-N
• XLogP: 6.12
• TPSA: 72.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid (CID 143905176) is 3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid.

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

The canonical SMILES for 3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid is CN(C[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)Sc1cccc(-c2cccc(C(=O)O)c2)c1.

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

The InChIKey is MOSLUYZVUWOEQK-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H34N2O3S/c1-31(2,19-22-14-15-23-8-4-5-9-24(23)16-22)32-20-28(34)21-33(3)37-29-13-7-11-26(18-29)25-10-6-12-27(17-25)30(35)36/h4-18,28,32,34H,19-21H2,1-3H3,(H,35,36)/t28-/m1/s1.

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

3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid has a molecular weight of 514.69 g/mol, XLogP of 6.12, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid is sourced from PubChem (CID 143905176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).