3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylbutanoic acid

C34H36ClNO3S — CID 22849284

IUPAC3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylbutanoic acid
SMILESCC(S[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(C)C(=O)O
InChIInChI=1S/C34H36ClNO3S/c1-22(33(37)38)23(2)40-32(19-15-25-9-5-6-11-30(25)34(3,4)39)27-10-7-8-24(20-27)12-17-29-18-14-26-13-16-28(35)21-31(26)36-29/h5-14,16-18,20-23,32,39H,15,19H2,1-4H3,(H,37,38)/b17-12+/t22?,23?,32-/m1/s1
InChIKeyLXIAQEGNVCWRGS-APGOYIJHSA-N
MW574.19 g/mol
LogP8.80
Rot. Bonds11

About 3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylbutanoic acid

3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylbutanoic acid (PubChem CID 22849284) has the molecular formula C34H36ClNO3S and a molecular weight of 574.19 g/mol. Its IUPAC name is 3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylbutanoic acid
PubChem CID22849284
Molecular FormulaC34H36ClNO3S
Molecular Weight574.19 g/mol
Exact Mass573.21
IUPAC Name3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylbutanoic acid
SMILESCC(S[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(C)C(=O)O
InChIInChI=1S/C34H36ClNO3S/c1-22(33(37)38)23(2)40-32(19-15-25-9-5-6-11-30(25)34(3,4)39)27-10-7-8-24(20-27)12-17-29-18-14-26-13-16-28(35)21-31(26)36-29/h5-14,16-18,20-23,32,39H,15,19H2,1-4H3,(H,37,38)/b17-12+/t22?,23?,32-/m1/s1
InChIKeyLXIAQEGNVCWRGS-APGOYIJHSA-N
XLogP8.80
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.19
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylbutanoic acid?
The IUPAC name of 3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylbutanoic acid (CID 22849284) is 3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylbutanoic acid.
What is the SMILES notation for 3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylbutanoic acid?
The canonical SMILES for 3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylbutanoic acid is CC(S[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(C)C(=O)O.
What is the InChIKey of 3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylbutanoic acid?
The InChIKey is LXIAQEGNVCWRGS-APGOYIJHSA-N. The full InChI is InChI=1S/C34H36ClNO3S/c1-22(33(37)38)23(2)40-32(19-15-25-9-5-6-11-30(25)34(3,4)39)27-10-7-8-24(20-27)12-17-29-18-14-26-13-16-28(35)21-31(26)36-29/h5-14,16-18,20-23,32,39H,15,19H2,1-4H3,(H,37,38)/b17-12+/t22?,23?,32-/m1/s1.
What are the key properties of 3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylbutanoic acid?
3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylbutanoic acid has a molecular weight of 574.19 g/mol, XLogP of 8.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylbutanoic acid is sourced from PubChem (CID 22849284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).