2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(6-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carbonyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C28H37NO6S — CID 162222114

About 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(6-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carbonyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(6-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carbonyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 162222114) has the molecular formula C28H37NO6S and a molecular weight of 515.67 g/mol. Its IUPAC name is 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(6-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carbonyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(6-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carbonyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
• PubChem CID: 162222114
• Molecular Formula: C28H37NO6S
• Molecular Weight: 515.67 g/mol
• Exact Mass: 515.23
• IUPAC Name: 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(6-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carbonyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
• SMILES: CCOC(=O)N1C[C@H](C(=O)C2=CC=C(SC)CC2C)[C@@H](c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)C1
• InChI: InChI=1S/C28H37NO6S/c1-8-34-27(33)29-14-22(23(15-29)24(30)21-10-9-20(36-7)13-16(21)2)19-11-17(3)25(18(4)12-19)35-28(5,6)26(31)32/h9-12,16,22-23H,8,13-15H2,1-7H3,(H,31,32)/t16?,22-,23+/m1/s1
• InChIKey: ZUGMTHXIEWCQAA-RREDXGFBSA-N
• XLogP: 5.50
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(6-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carbonyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(6-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carbonyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 162222114) is 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(6-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carbonyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(6-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carbonyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(6-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carbonyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CCOC(=O)N1C[C@H](C(=O)C2=CC=C(SC)CC2C)[C@@H](c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)C1.

What is the InChIKey of 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(6-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carbonyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

The InChIKey is ZUGMTHXIEWCQAA-RREDXGFBSA-N. The full InChI is InChI=1S/C28H37NO6S/c1-8-34-27(33)29-14-22(23(15-29)24(30)21-10-9-20(36-7)13-16(21)2)19-11-17(3)25(18(4)12-19)35-28(5,6)26(31)32/h9-12,16,22-23H,8,13-15H2,1-7H3,(H,31,32)/t16?,22-,23+/m1/s1.

What are the key properties of 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(6-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carbonyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?

2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(6-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carbonyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 515.67 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(6-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carbonyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 162222114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).