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

C34H36ClNO4S — CID 22848873

IUPAC3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid
SMILESCC(C)(O)c1ccccc1CC[C@H](SCC(C(=O)O)C1CC1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C34H36ClNO4S/c1-34(2,39)30-9-4-3-6-23(30)14-17-32(41-21-29(33(37)38)22-10-11-22)25-7-5-8-28(18-25)40-20-27-16-13-24-12-15-26(35)19-31(24)36-27/h3-9,12-13,15-16,18-19,22,29,32,39H,10-11,14,17,20-21H2,1-2H3,(H,37,38)/t29?,32-/m0/s1
InChIKeyKDCFNKSMPYQSBF-VQSVVBPOSA-N
MW590.19 g/mol
LogP8.21
Rot. Bonds13

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

3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid (PubChem CID 22848873) has the molecular formula C34H36ClNO4S and a molecular weight of 590.19 g/mol. Its IUPAC name is 3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid
PubChem CID22848873
Molecular FormulaC34H36ClNO4S
Molecular Weight590.19 g/mol
Exact Mass589.21
IUPAC Name3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid
SMILESCC(C)(O)c1ccccc1CC[C@H](SCC(C(=O)O)C1CC1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C34H36ClNO4S/c1-34(2,39)30-9-4-3-6-23(30)14-17-32(41-21-29(33(37)38)22-10-11-22)25-7-5-8-28(18-25)40-20-27-16-13-24-12-15-26(35)19-31(24)36-27/h3-9,12-13,15-16,18-19,22,29,32,39H,10-11,14,17,20-21H2,1-2H3,(H,37,38)/t29?,32-/m0/s1
InChIKeyKDCFNKSMPYQSBF-VQSVVBPOSA-N
XLogP8.21
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.19
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid?
The IUPAC name of 3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid (CID 22848873) is 3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid?
The canonical SMILES for 3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid is CC(C)(O)c1ccccc1CC[C@H](SCC(C(=O)O)C1CC1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid?
The InChIKey is KDCFNKSMPYQSBF-VQSVVBPOSA-N. The full InChI is InChI=1S/C34H36ClNO4S/c1-34(2,39)30-9-4-3-6-23(30)14-17-32(41-21-29(33(37)38)22-10-11-22)25-7-5-8-28(18-25)40-20-27-16-13-24-12-15-26(35)19-31(24)36-27/h3-9,12-13,15-16,18-19,22,29,32,39H,10-11,14,17,20-21H2,1-2H3,(H,37,38)/t29?,32-/m0/s1.
What are the key properties of 3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid?
3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid has a molecular weight of 590.19 g/mol, XLogP of 8.21, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid is sourced from PubChem (CID 22848873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).