3-amino-5-[3-[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid

C31H35N3O3S — CID 143905094

About 3-amino-5-[3-[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid

3-amino-5-[3-[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid (PubChem CID 143905094) has the molecular formula C31H35N3O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is 3-amino-5-[3-[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-amino-5-[3-[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid
• PubChem CID: 143905094
• Molecular Formula: C31H35N3O3S
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.24
• IUPAC Name: 3-amino-5-[3-[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid
• SMILES: CN(CC(O)CNC(C)(C)Cc1ccc2ccccc2c1)Sc1cccc(-c2cc(N)cc(C(=O)O)c2)c1
• InChI: InChI=1S/C31H35N3O3S/c1-31(2,18-21-11-12-22-7-4-5-8-23(22)13-21)33-19-28(35)20-34(3)38-29-10-6-9-24(17-29)25-14-26(30(36)37)16-27(32)15-25/h4-17,28,33,35H,18-20,32H2,1-3H3,(H,36,37)
• InChIKey: NMCONDMYNNLQAR-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 98.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid?

The IUPAC name of 3-amino-5-[3-[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid (CID 143905094) is 3-amino-5-[3-[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid.

What is the SMILES notation for 3-amino-5-[3-[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid?

The canonical SMILES for 3-amino-5-[3-[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid is CN(CC(O)CNC(C)(C)Cc1ccc2ccccc2c1)Sc1cccc(-c2cc(N)cc(C(=O)O)c2)c1.

What is the InChIKey of 3-amino-5-[3-[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid?

The InChIKey is NMCONDMYNNLQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3S/c1-31(2,18-21-11-12-22-7-4-5-8-23(22)13-21)33-19-28(35)20-34(3)38-29-10-6-9-24(17-29)25-14-26(30(36)37)16-27(32)15-25/h4-17,28,33,35H,18-20,32H2,1-3H3,(H,36,37).

What are the key properties of 3-amino-5-[3-[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid?

3-amino-5-[3-[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid has a molecular weight of 529.71 g/mol, XLogP of 5.70, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[3-[[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylamino]sulfanylphenyl]benzoic acid is sourced from PubChem (CID 143905094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).