3-[3-[2-(2-aminopropan-2-yl)phenyl]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-2-methylpropanoic acid

C33H35ClN2O2S — CID 10076466

About 3-[3-[2-(2-aminopropan-2-yl)phenyl]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-2-methylpropanoic acid

3-[3-[2-(2-aminopropan-2-yl)phenyl]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-2-methylpropanoic acid (PubChem CID 10076466) has the molecular formula C33H35ClN2O2S and a molecular weight of 559.18 g/mol. Its IUPAC name is 3-[3-[2-(2-aminopropan-2-yl)phenyl]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-(2-aminopropan-2-yl)phenyl]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-2-methylpropanoic acid
• PubChem CID: 10076466
• Molecular Formula: C33H35ClN2O2S
• Molecular Weight: 559.18 g/mol
• Exact Mass: 558.21
• IUPAC Name: 3-[3-[2-(2-aminopropan-2-yl)phenyl]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-2-methylpropanoic acid
• SMILES: CC(CSC(CCc1ccccc1C(C)(C)N)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)O
• InChI: InChI=1S/C33H35ClN2O2S/c1-22(32(37)38)21-39-31(18-14-24-8-4-5-10-29(24)33(2,3)35)26-9-6-7-23(19-26)11-16-28-17-13-25-12-15-27(34)20-30(25)36-28/h4-13,15-17,19-20,22,31H,14,18,21,35H2,1-3H3,(H,37,38)/b16-11+
• InChIKey: BDEFSBDVCWHNPR-LFIBNONCSA-N
• XLogP: 8.38
• TPSA: 76.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.18
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2-aminopropan-2-yl)phenyl]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-2-methylpropanoic acid?

The IUPAC name of 3-[3-[2-(2-aminopropan-2-yl)phenyl]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-2-methylpropanoic acid (CID 10076466) is 3-[3-[2-(2-aminopropan-2-yl)phenyl]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-2-methylpropanoic acid.

What is the SMILES notation for 3-[3-[2-(2-aminopropan-2-yl)phenyl]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-2-methylpropanoic acid?

The canonical SMILES for 3-[3-[2-(2-aminopropan-2-yl)phenyl]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-2-methylpropanoic acid is CC(CSC(CCc1ccccc1C(C)(C)N)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)O.

What is the InChIKey of 3-[3-[2-(2-aminopropan-2-yl)phenyl]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-2-methylpropanoic acid?

The InChIKey is BDEFSBDVCWHNPR-LFIBNONCSA-N. The full InChI is InChI=1S/C33H35ClN2O2S/c1-22(32(37)38)21-39-31(18-14-24-8-4-5-10-29(24)33(2,3)35)26-9-6-7-23(19-26)11-16-28-17-13-25-12-15-27(34)20-30(25)36-28/h4-13,15-17,19-20,22,31H,14,18,21,35H2,1-3H3,(H,37,38)/b16-11+.

What are the key properties of 3-[3-[2-(2-aminopropan-2-yl)phenyl]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-2-methylpropanoic acid?

3-[3-[2-(2-aminopropan-2-yl)phenyl]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 559.18 g/mol, XLogP of 8.38, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(2-aminopropan-2-yl)phenyl]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 10076466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).