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

C34H36ClNO3S — CID 15236851

IUPAC(2S)-2-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]butanoic acid
SMILESCCC(CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)O
InChIInChI=1S/C34H36ClNO3S/c1-4-24(33(37)38)22-40-32(19-15-25-9-5-6-11-30(25)34(2,3)39)27-10-7-8-23(20-27)12-17-29-18-14-26-13-16-28(35)21-31(26)36-29/h5-14,16-18,20-21,24,32,39H,4,15,19,22H2,1-3H3,(H,37,38)/b17-12+/t24?,32-/m1/s1
InChIKeyJWKVEANOOVQCBU-UUNGCAJKSA-N
MW574.19 g/mol
LogP8.80
Rot. Bonds12

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

(2S)-2-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]butanoic acid (PubChem CID 15236851) has the molecular formula C34H36ClNO3S and a molecular weight of 574.19 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]butanoic acid
PubChem CID15236851
Molecular FormulaC34H36ClNO3S
Molecular Weight574.19 g/mol
Exact Mass573.21
IUPAC Name(2S)-2-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]butanoic acid
SMILESCCC(CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)O
InChIInChI=1S/C34H36ClNO3S/c1-4-24(33(37)38)22-40-32(19-15-25-9-5-6-11-30(25)34(2,3)39)27-10-7-8-23(20-27)12-17-29-18-14-26-13-16-28(35)21-31(26)36-29/h5-14,16-18,20-21,24,32,39H,4,15,19,22H2,1-3H3,(H,37,38)/b17-12+/t24?,32-/m1/s1
InChIKeyJWKVEANOOVQCBU-UUNGCAJKSA-N
XLogP8.80
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

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

Analyze (2S)-2-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]butanoic acid?
The IUPAC name of (2S)-2-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]butanoic acid (CID 15236851) is (2S)-2-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]butanoic acid?
The canonical SMILES for (2S)-2-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]butanoic acid is CCC(CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]butanoic acid?
The InChIKey is JWKVEANOOVQCBU-UUNGCAJKSA-N. The full InChI is InChI=1S/C34H36ClNO3S/c1-4-24(33(37)38)22-40-32(19-15-25-9-5-6-11-30(25)34(2,3)39)27-10-7-8-23(20-27)12-17-29-18-14-26-13-16-28(35)21-31(26)36-29/h5-14,16-18,20-21,24,32,39H,4,15,19,22H2,1-3H3,(H,37,38)/b17-12+/t24?,32-/m1/s1.
What are the key properties of (2S)-2-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]butanoic acid?
(2S)-2-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]butanoic acid has a molecular weight of 574.19 g/mol, XLogP of 8.80, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]butanoic acid is sourced from PubChem (CID 15236851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).