2-[2-[3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid

C35H34ClNO5S — CID 15428835

About 2-[2-[3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid

2-[2-[3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid (PubChem CID 15428835) has the molecular formula C35H34ClNO5S and a molecular weight of 616.18 g/mol. Its IUPAC name is 2-[2-[3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid
• PubChem CID: 15428835
• Molecular Formula: C35H34ClNO5S
• Molecular Weight: 616.18 g/mol
• Exact Mass: 615.18
• IUPAC Name: 2-[2-[3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid
• SMILES: CC(O)(C(=O)O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C35H34ClNO5S/c1-34(42,33(40)41)29-8-3-2-6-24(29)12-16-31(43-22-35(17-18-35)21-32(38)39)26-7-4-5-23(19-26)9-14-28-15-11-25-10-13-27(36)20-30(25)37-28/h2-11,13-15,19-20,31,42H,12,16-18,21-22H2,1H3,(H,38,39)(H,40,41)/b14-9+
• InChIKey: FJSYYPGNUBZDIM-NTEUORMPSA-N
• XLogP: 8.01
• TPSA: 107.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.18
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid?

The IUPAC name of 2-[2-[3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid (CID 15428835) is 2-[2-[3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid.

What is the SMILES notation for 2-[2-[3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid?

The canonical SMILES for 2-[2-[3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid is CC(O)(C(=O)O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 2-[2-[3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid?

The InChIKey is FJSYYPGNUBZDIM-NTEUORMPSA-N. The full InChI is InChI=1S/C35H34ClNO5S/c1-34(42,33(40)41)29-8-3-2-6-24(29)12-16-31(43-22-35(17-18-35)21-32(38)39)26-7-4-5-23(19-26)9-14-28-15-11-25-10-13-27(36)20-30(25)37-28/h2-11,13-15,19-20,31,42H,12,16-18,21-22H2,1H3,(H,38,39)(H,40,41)/b14-9+.

What are the key properties of 2-[2-[3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid?

2-[2-[3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid has a molecular weight of 616.18 g/mol, XLogP of 8.01, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid is sourced from PubChem (CID 15428835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).