2-[4-[(3S,4R)-1-[(3-chlorophenoxy)-hydroxymethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C31H34ClNO6S — CID 146606306

About 2-[4-[(3S,4R)-1-[(3-chlorophenoxy)-hydroxymethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[(3S,4R)-1-[(3-chlorophenoxy)-hydroxymethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 146606306) has the molecular formula C31H34ClNO6S and a molecular weight of 584.13 g/mol. Its IUPAC name is 2-[4-[(3S,4R)-1-[(3-chlorophenoxy)-hydroxymethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(3S,4R)-1-[(3-chlorophenoxy)-hydroxymethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
• PubChem CID: 146606306
• Molecular Formula: C31H34ClNO6S
• Molecular Weight: 584.13 g/mol
• Exact Mass: 583.18
• IUPAC Name: 2-[4-[(3S,4R)-1-[(3-chlorophenoxy)-hydroxymethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
• SMILES: CSc1ccc(C(=O)[C@H]2CN(C(O)Oc3cccc(Cl)c3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
• InChI: InChI=1S/C31H34ClNO6S/c1-18-13-21(14-19(2)28(18)39-31(3,4)29(35)36)25-16-33(30(37)38-23-8-6-7-22(32)15-23)17-26(25)27(34)20-9-11-24(40-5)12-10-20/h6-15,25-26,30,37H,16-17H2,1-5H3,(H,35,36)/t25-,26+,30?/m1/s1
• InChIKey: JCOLIRQLSCYFOK-UFZRHRTKSA-N
• XLogP: 6.17
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.13
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,4R)-1-[(3-chlorophenoxy)-hydroxymethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[(3S,4R)-1-[(3-chlorophenoxy)-hydroxymethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 146606306) is 2-[4-[(3S,4R)-1-[(3-chlorophenoxy)-hydroxymethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[(3S,4R)-1-[(3-chlorophenoxy)-hydroxymethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[(3S,4R)-1-[(3-chlorophenoxy)-hydroxymethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@H]2CN(C(O)Oc3cccc(Cl)c3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.

What is the InChIKey of 2-[4-[(3S,4R)-1-[(3-chlorophenoxy)-hydroxymethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The InChIKey is JCOLIRQLSCYFOK-UFZRHRTKSA-N. The full InChI is InChI=1S/C31H34ClNO6S/c1-18-13-21(14-19(2)28(18)39-31(3,4)29(35)36)25-16-33(30(37)38-23-8-6-7-22(32)15-23)17-26(25)27(34)20-9-11-24(40-5)12-10-20/h6-15,25-26,30,37H,16-17H2,1-5H3,(H,35,36)/t25-,26+,30?/m1/s1.

What are the key properties of 2-[4-[(3S,4R)-1-[(3-chlorophenoxy)-hydroxymethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

2-[4-[(3S,4R)-1-[(3-chlorophenoxy)-hydroxymethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 584.13 g/mol, XLogP of 6.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S,4R)-1-[(3-chlorophenoxy)-hydroxymethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146606306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).