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

C33H36ClNO4S — CID 139606593

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

2-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid (PubChem CID 139606593) has the molecular formula C33H36ClNO4S and a molecular weight of 578.17 g/mol. Its IUPAC name is 2-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid
• PubChem CID: 139606593
• Molecular Formula: C33H36ClNO4S
• Molecular Weight: 578.17 g/mol
• Exact Mass: 577.21
• IUPAC Name: 2-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid
• SMILES: CC(C)C(S[C@H](CCc1ccccc1C(C)(C)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)O
• InChI: InChI=1S/C33H36ClNO4S/c1-21(2)31(32(36)37)40-30(17-14-22-8-5-6-11-28(22)33(3,4)38)24-9-7-10-27(18-24)39-20-26-16-13-23-12-15-25(34)19-29(23)35-26/h5-13,15-16,18-19,21,30-31,38H,14,17,20H2,1-4H3,(H,36,37)/t30-,31?/m1/s1
• InChIKey: JYXLRFQIGJMGRW-PBBFAOSKSA-N
• XLogP: 8.21
• TPSA: 79.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.17
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid (CID 139606593) is 2-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid.

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

The canonical SMILES for 2-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid is CC(C)C(S[C@H](CCc1ccccc1C(C)(C)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)O.

What is the InChIKey of 2-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid?

The InChIKey is JYXLRFQIGJMGRW-PBBFAOSKSA-N. The full InChI is InChI=1S/C33H36ClNO4S/c1-21(2)31(32(36)37)40-30(17-14-22-8-5-6-11-28(22)33(3,4)38)24-9-7-10-27(18-24)39-20-26-16-13-23-12-15-25(34)19-29(23)35-26/h5-13,15-16,18-19,21,30-31,38H,14,17,20H2,1-4H3,(H,36,37)/t30-,31?/m1/s1.

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

2-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 578.17 g/mol, XLogP of 8.21, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 139606593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).