3-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid

C33H40O5S — CID 67849723

IUPAC3-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid
SMILESCOC(=O)c1ccc(CSC(CC(=O)O)c2ccccc2CCCCCCCCc2ccccc2)c(OC)c1
InChIInChI=1S/C33H40O5S/c1-37-30-22-27(33(36)38-2)20-21-28(30)24-39-31(23-32(34)35)29-19-13-12-18-26(29)17-11-6-4-3-5-8-14-25-15-9-7-10-16-25/h7,9-10,12-13,15-16,18-22,31H,3-6,8,11,14,17,23-24H2,1-2H3,(H,34,35)
InChIKeyOESBQBVHMFWNMU-UHFFFAOYSA-N
MW548.75 g/mol
LogP8.06
Rot. Bonds17

About 3-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid

3-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid (PubChem CID 67849723) has the molecular formula C33H40O5S and a molecular weight of 548.75 g/mol. Its IUPAC name is 3-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid
PubChem CID67849723
Molecular FormulaC33H40O5S
Molecular Weight548.75 g/mol
Exact Mass548.26
IUPAC Name3-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid
SMILESCOC(=O)c1ccc(CSC(CC(=O)O)c2ccccc2CCCCCCCCc2ccccc2)c(OC)c1
InChIInChI=1S/C33H40O5S/c1-37-30-22-27(33(36)38-2)20-21-28(30)24-39-31(23-32(34)35)29-19-13-12-18-26(29)17-11-6-4-3-5-8-14-25-15-9-7-10-16-25/h7,9-10,12-13,15-16,18-22,31H,3-6,8,11,14,17,23-24H2,1-2H3,(H,34,35)
InChIKeyOESBQBVHMFWNMU-UHFFFAOYSA-N
XLogP8.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.75
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-[(2-fluoro-4-methoxycarbonylphenyl)methylsulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid
CID 67832862
3-[[2-carboxy-2-hydroxy-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]-4-methoxybenzoic acid
CID 19023810
methyl 3-methoxy-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethoxy]benzoate
CID 17438151
methyl 4-cyano-3-(4-phenylbutoxy)benzoate
CID 54500758
3-(2-dodecylphenyl)-3-(2-sulfoethylsulfanyl)propanoic acid
CID 88608899
3-[carboxy-(2-methoxyphenyl)methyl]sulfanyl-2-methoxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid
CID 67849912
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
2-methoxy-6-(5-phenylpentyl)benzoic acid
CID 46735473
methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate
CID 18974083
4-[[(Z,4R,5S)-8-carboxy-1-(3-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid
CID 14015616
4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid
CID 177418403
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The IUPAC name of 3-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid (CID 67849723) is 3-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The canonical SMILES for 3-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid is COC(=O)c1ccc(CSC(CC(=O)O)c2ccccc2CCCCCCCCc2ccccc2)c(OC)c1.
What is the InChIKey of 3-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The InChIKey is OESBQBVHMFWNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O5S/c1-37-30-22-27(33(36)38-2)20-21-28(30)24-39-31(23-32(34)35)29-19-13-12-18-26(29)17-11-6-4-3-5-8-14-25-15-9-7-10-16-25/h7,9-10,12-13,15-16,18-22,31H,3-6,8,11,14,17,23-24H2,1-2H3,(H,34,35).
What are the key properties of 3-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
3-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid has a molecular weight of 548.75 g/mol, XLogP of 8.06, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid is sourced from PubChem (CID 67849723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).