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

C33H34ClNO3S — CID 15859376

IUPAC(3S)-3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylbutanoic acid
SMILESC[C@@H](CC(=O)O)S[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C33H34ClNO3S/c1-22(19-32(36)37)39-31(18-14-24-8-4-5-10-29(24)33(2,3)38)26-9-6-7-23(20-26)11-16-28-17-13-25-12-15-27(34)21-30(25)35-28/h4-13,15-17,20-22,31,38H,14,18-19H2,1-3H3,(H,36,37)/b16-11+/t22-,31+/m0/s1
InChIKeyKPFOBHNLNKVBBA-CKPAVIPFSA-N
MW560.16 g/mol
LogP8.56
Rot. Bonds11

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

(3S)-3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylbutanoic acid (PubChem CID 15859376) has the molecular formula C33H34ClNO3S and a molecular weight of 560.16 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylbutanoic acid
PubChem CID15859376
Molecular FormulaC33H34ClNO3S
Molecular Weight560.16 g/mol
Exact Mass559.19
IUPAC Name(3S)-3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylbutanoic acid
SMILESC[C@@H](CC(=O)O)S[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C33H34ClNO3S/c1-22(19-32(36)37)39-31(18-14-24-8-4-5-10-29(24)33(2,3)38)26-9-6-7-23(20-26)11-16-28-17-13-25-12-15-27(34)21-30(25)35-28/h4-13,15-17,20-22,31,38H,14,18-19H2,1-3H3,(H,36,37)/b16-11+/t22-,31+/m0/s1
InChIKeyKPFOBHNLNKVBBA-CKPAVIPFSA-N
XLogP8.56
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.16
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylbutanoic acid?
The IUPAC name of (3S)-3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylbutanoic acid (CID 15859376) is (3S)-3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylbutanoic acid.
What is the SMILES notation for (3S)-3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylbutanoic acid?
The canonical SMILES for (3S)-3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylbutanoic acid is C[C@@H](CC(=O)O)S[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of (3S)-3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylbutanoic acid?
The InChIKey is KPFOBHNLNKVBBA-CKPAVIPFSA-N. The full InChI is InChI=1S/C33H34ClNO3S/c1-22(19-32(36)37)39-31(18-14-24-8-4-5-10-29(24)33(2,3)38)26-9-6-7-23(20-26)11-16-28-17-13-25-12-15-27(34)21-30(25)35-28/h4-13,15-17,20-22,31,38H,14,18-19H2,1-3H3,(H,36,37)/b16-11+/t22-,31+/m0/s1.
What are the key properties of (3S)-3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylbutanoic acid?
(3S)-3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylbutanoic acid has a molecular weight of 560.16 g/mol, XLogP of 8.56, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylbutanoic acid is sourced from PubChem (CID 15859376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).