4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid

C35H40ClNO3S — CID 15289610

About 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid

4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid (PubChem CID 15289610) has the molecular formula C35H40ClNO3S and a molecular weight of 590.23 g/mol. Its IUPAC name is 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid
• PubChem CID: 15289610
• Molecular Formula: C35H40ClNO3S
• Molecular Weight: 590.23 g/mol
• Exact Mass: 589.24
• IUPAC Name: 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid
• SMILES: CC(C)(CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1)CC(=O)O
• InChI: InChI=1S/C35H40ClNO3S/c1-34(2,22-33(38)39)23-41-32(19-15-25-9-5-6-11-30(25)35(3,4)40)27-10-7-8-24(20-27)12-17-29-18-14-26-13-16-28(36)21-31(26)37-29/h5-11,13-14,16,18,20-21,32,40H,12,15,17,19,22-23H2,1-4H3,(H,38,39)/t32-/m1/s1
• InChIKey: WMSAQUOIMJYUJH-JGCGQSQUSA-N
• XLogP: 8.81
• TPSA: 70.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.23
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid?

The IUPAC name of 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid (CID 15289610) is 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid.

What is the SMILES notation for 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid?

The canonical SMILES for 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid is CC(C)(CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1)CC(=O)O.

What is the InChIKey of 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid?

The InChIKey is WMSAQUOIMJYUJH-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H40ClNO3S/c1-34(2,22-33(38)39)23-41-32(19-15-25-9-5-6-11-30(25)35(3,4)40)27-10-7-8-24(20-27)12-17-29-18-14-26-13-16-28(36)21-31(26)37-29/h5-11,13-14,16,18,20-21,32,40H,12,15,17,19,22-23H2,1-4H3,(H,38,39)/t32-/m1/s1.

What are the key properties of 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid?

4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid has a molecular weight of 590.23 g/mol, XLogP of 8.81, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid is sourced from PubChem (CID 15289610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).