2-[2-(cyclohexen-1-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfanylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H39NO3S — CID 134526517

About 2-[2-(cyclohexen-1-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfanylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(cyclohexen-1-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfanylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134526517) has the molecular formula C29H39NO3S and a molecular weight of 481.70 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfanylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(cyclohexen-1-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfanylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134526517
• Molecular Formula: C29H39NO3S
• Molecular Weight: 481.70 g/mol
• Exact Mass: 481.27
• IUPAC Name: 2-[2-(cyclohexen-1-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfanylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CSNc1c(C)c(C(OC(C)(C)C)C(=O)O)c(C2=CCCCC2)c(C)c1-c1ccc(C)c(C)c1
• InChI: InChI=1S/C29H39NO3S/c1-17-14-15-22(16-18(17)2)24-19(3)23(21-12-10-9-11-13-21)25(20(4)26(24)30-34-8)27(28(31)32)33-29(5,6)7/h12,14-16,27,30H,9-11,13H2,1-8H3,(H,31,32)
• InChIKey: OTOSBMYWHSSCGA-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.70
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfanylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[2-(cyclohexen-1-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfanylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134526517) is 2-[2-(cyclohexen-1-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfanylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[2-(cyclohexen-1-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfanylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[2-(cyclohexen-1-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfanylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CSNc1c(C)c(C(OC(C)(C)C)C(=O)O)c(C2=CCCCC2)c(C)c1-c1ccc(C)c(C)c1.

What is the InChIKey of 2-[2-(cyclohexen-1-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfanylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is OTOSBMYWHSSCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO3S/c1-17-14-15-22(16-18(17)2)24-19(3)23(21-12-10-9-11-13-21)25(20(4)26(24)30-34-8)27(28(31)32)33-29(5,6)7/h12,14-16,27,30H,9-11,13H2,1-8H3,(H,31,32).

What are the key properties of 2-[2-(cyclohexen-1-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfanylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[2-(cyclohexen-1-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfanylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 481.70 g/mol, XLogP of 8.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclohexen-1-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfanylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134526517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).