3-[carboxy-(2-methoxyphenyl)methyl]sulfanyl-2-methoxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid

C33H40O6S — CID 67849912

IUPAC3-[carboxy-(2-methoxyphenyl)methyl]sulfanyl-2-methoxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid
SMILESCOc1ccccc1C(SC(c1ccccc1CCCCCCCCc1ccccc1)C(OC)C(=O)O)C(=O)O
InChIInChI=1S/C33H40O6S/c1-38-28-23-15-14-22-27(28)31(33(36)37)40-30(29(39-2)32(34)35)26-21-13-12-20-25(26)19-11-6-4-3-5-8-16-24-17-9-7-10-18-24/h7,9-10,12-15,17-18,20-23,29-31H,3-6,8,11,16,19H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyXOLCRHVPFIGJLW-UHFFFAOYSA-N
MW564.74 g/mol
LogP7.52
Rot. Bonds18

About 3-[carboxy-(2-methoxyphenyl)methyl]sulfanyl-2-methoxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid

3-[carboxy-(2-methoxyphenyl)methyl]sulfanyl-2-methoxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid (PubChem CID 67849912) has the molecular formula C33H40O6S and a molecular weight of 564.74 g/mol. Its IUPAC name is 3-[carboxy-(2-methoxyphenyl)methyl]sulfanyl-2-methoxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[carboxy-(2-methoxyphenyl)methyl]sulfanyl-2-methoxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid
PubChem CID67849912
Molecular FormulaC33H40O6S
Molecular Weight564.74 g/mol
Exact Mass564.25
IUPAC Name3-[carboxy-(2-methoxyphenyl)methyl]sulfanyl-2-methoxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid
SMILESCOc1ccccc1C(SC(c1ccccc1CCCCCCCCc1ccccc1)C(OC)C(=O)O)C(=O)O
InChIInChI=1S/C33H40O6S/c1-38-28-23-15-14-22-27(28)31(33(36)37)40-30(29(39-2)32(34)35)26-21-13-12-20-25(26)19-11-6-4-3-5-8-16-24-17-9-7-10-18-24/h7,9-10,12-15,17-18,20-23,29-31H,3-6,8,11,16,19H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyXOLCRHVPFIGJLW-UHFFFAOYSA-N
XLogP7.52
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 57.52
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 3-[carboxy-(2-methoxyphenyl)methyl]sulfanyl-2-methoxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The IUPAC name of 3-[carboxy-(2-methoxyphenyl)methyl]sulfanyl-2-methoxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid (CID 67849912) is 3-[carboxy-(2-methoxyphenyl)methyl]sulfanyl-2-methoxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[carboxy-(2-methoxyphenyl)methyl]sulfanyl-2-methoxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The canonical SMILES for 3-[carboxy-(2-methoxyphenyl)methyl]sulfanyl-2-methoxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid is COc1ccccc1C(SC(c1ccccc1CCCCCCCCc1ccccc1)C(OC)C(=O)O)C(=O)O.
What is the InChIKey of 3-[carboxy-(2-methoxyphenyl)methyl]sulfanyl-2-methoxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The InChIKey is XOLCRHVPFIGJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O6S/c1-38-28-23-15-14-22-27(28)31(33(36)37)40-30(29(39-2)32(34)35)26-21-13-12-20-25(26)19-11-6-4-3-5-8-16-24-17-9-7-10-18-24/h7,9-10,12-15,17-18,20-23,29-31H,3-6,8,11,16,19H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 3-[carboxy-(2-methoxyphenyl)methyl]sulfanyl-2-methoxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
3-[carboxy-(2-methoxyphenyl)methyl]sulfanyl-2-methoxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid has a molecular weight of 564.74 g/mol, XLogP of 7.52, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxy-(2-methoxyphenyl)methyl]sulfanyl-2-methoxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid is sourced from PubChem (CID 67849912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).