2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid

C27H36O5S — CID 15077430

IUPAC2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid
SMILESCOC(=O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(O)C(=O)O
InChIInChI=1S/C27H36O5S/c1-32-24(28)19-20-33-26(25(29)27(30)31)23-18-12-11-17-22(23)16-10-5-3-2-4-7-13-21-14-8-6-9-15-21/h6,8-9,11-12,14-15,17-18,25-26,29H,2-5,7,10,13,16,19-20H2,1H3,(H,30,31)
InChIKeyMRCKNCDLDOHTMJ-UHFFFAOYSA-N
MW472.65 g/mol
LogP5.60
Rot. Bonds16

About 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid

2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid (PubChem CID 15077430) has the molecular formula C27H36O5S and a molecular weight of 472.65 g/mol. Its IUPAC name is 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid
PubChem CID15077430
Molecular FormulaC27H36O5S
Molecular Weight472.65 g/mol
Exact Mass472.23
IUPAC Name2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid
SMILESCOC(=O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(O)C(=O)O
InChIInChI=1S/C27H36O5S/c1-32-24(28)19-20-33-26(25(29)27(30)31)23-18-12-11-17-22(23)16-10-5-3-2-4-7-13-21-14-8-6-9-15-21/h6,8-9,11-12,14-15,17-18,25-26,29H,2-5,7,10,13,16,19-20H2,1H3,(H,30,31)
InChIKeyMRCKNCDLDOHTMJ-UHFFFAOYSA-N
XLogP5.60
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 55.60
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-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The IUPAC name of 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid (CID 15077430) is 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The canonical SMILES for 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid is COC(=O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The InChIKey is MRCKNCDLDOHTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O5S/c1-32-24(28)19-20-33-26(25(29)27(30)31)23-18-12-11-17-22(23)16-10-5-3-2-4-7-13-21-14-8-6-9-15-21/h6,8-9,11-12,14-15,17-18,25-26,29H,2-5,7,10,13,16,19-20H2,1H3,(H,30,31).
What are the key properties of 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid has a molecular weight of 472.65 g/mol, XLogP of 5.60, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid is sourced from PubChem (CID 15077430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).