2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid

C29H40O5S — CID 15077427

IUPAC2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid
SMILESCC(C)OC(=O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(O)C(=O)O
InChIInChI=1S/C29H40O5S/c1-22(2)34-26(30)20-21-35-28(27(31)29(32)33)25-19-13-12-18-24(25)17-11-6-4-3-5-8-14-23-15-9-7-10-16-23/h7,9-10,12-13,15-16,18-19,22,27-28,31H,3-6,8,11,14,17,20-21H2,1-2H3,(H,32,33)
InChIKeyGRPHSRDFFVDFPT-UHFFFAOYSA-N
MW500.70 g/mol
LogP6.37
Rot. Bonds17

About 2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid

2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid (PubChem CID 15077427) has the molecular formula C29H40O5S and a molecular weight of 500.70 g/mol. Its IUPAC name is 2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid
PubChem CID15077427
Molecular FormulaC29H40O5S
Molecular Weight500.70 g/mol
Exact Mass500.26
IUPAC Name2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid
SMILESCC(C)OC(=O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(O)C(=O)O
InChIInChI=1S/C29H40O5S/c1-22(2)34-26(30)20-21-35-28(27(31)29(32)33)25-19-13-12-18-24(25)17-11-6-4-3-5-8-14-23-15-9-7-10-16-23/h7,9-10,12-13,15-16,18-19,22,27-28,31H,3-6,8,11,14,17,20-21H2,1-2H3,(H,32,33)
InChIKeyGRPHSRDFFVDFPT-UHFFFAOYSA-N
XLogP6.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.70
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The IUPAC name of 2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid (CID 15077427) is 2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The canonical SMILES for 2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid is CC(C)OC(=O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The InChIKey is GRPHSRDFFVDFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O5S/c1-22(2)34-26(30)20-21-35-28(27(31)29(32)33)25-19-13-12-18-24(25)17-11-6-4-3-5-8-14-23-15-9-7-10-16-23/h7,9-10,12-13,15-16,18-19,22,27-28,31H,3-6,8,11,14,17,20-21H2,1-2H3,(H,32,33).
What are the key properties of 2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid has a molecular weight of 500.70 g/mol, XLogP of 6.37, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid is sourced from PubChem (CID 15077427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).