2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

C31H35NO3S — CID 15291450

IUPAC2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccccn2)c1
InChIInChI=1S/C31H35NO3S/c1-30(2,35)27-12-4-3-9-24(27)14-16-28(36-22-31(17-18-31)21-29(33)34)25-10-7-8-23(20-25)13-15-26-11-5-6-19-32-26/h3-13,15,19-20,28,35H,14,16-18,21-22H2,1-2H3,(H,33,34)/b15-13+/t28-/m1/s1
InChIKeyMJDLJMHJJYEQFO-IDRNJTBQSA-N
MW501.69 g/mol
LogP7.14
Rot. Bonds12

About 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 15291450) has the molecular formula C31H35NO3S and a molecular weight of 501.69 g/mol. Its IUPAC name is 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID15291450
Molecular FormulaC31H35NO3S
Molecular Weight501.69 g/mol
Exact Mass501.23
IUPAC Name2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccccn2)c1
InChIInChI=1S/C31H35NO3S/c1-30(2,35)27-12-4-3-9-24(27)14-16-28(36-22-31(17-18-31)21-29(33)34)25-10-7-8-23(20-25)13-15-26-11-5-6-19-32-26/h3-13,15,19-20,28,35H,14,16-18,21-22H2,1-2H3,(H,33,34)/b15-13+/t28-/m1/s1
InChIKeyMJDLJMHJJYEQFO-IDRNJTBQSA-N
XLogP7.14
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.69
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 15291450) is 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccccn2)c1.
What is the InChIKey of 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is MJDLJMHJJYEQFO-IDRNJTBQSA-N. The full InChI is InChI=1S/C31H35NO3S/c1-30(2,35)27-12-4-3-9-24(27)14-16-28(36-22-31(17-18-31)21-29(33)34)25-10-7-8-23(20-25)13-15-26-11-5-6-19-32-26/h3-13,15,19-20,28,35H,14,16-18,21-22H2,1-2H3,(H,33,34)/b15-13+/t28-/m1/s1.
What are the key properties of 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 501.69 g/mol, XLogP of 7.14, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 15291450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).