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

C28H38O5S — CID 67944208

IUPAC2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]butanoic acid
SMILESCOC(=O)CCSC(C)(c1ccccc1CCCCCCCCc1ccccc1)C(O)C(=O)O
InChIInChI=1S/C28H38O5S/c1-28(26(30)27(31)32,34-21-20-25(29)33-2)24-19-13-12-18-23(24)17-11-6-4-3-5-8-14-22-15-9-7-10-16-22/h7,9-10,12-13,15-16,18-19,26,30H,3-6,8,11,14,17,20-21H2,1-2H3,(H,31,32)
InChIKeyGTMQDVZNHTVBEV-UHFFFAOYSA-N
MW486.67 g/mol
LogP5.77
Rot. Bonds16

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

2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]butanoic acid (PubChem CID 67944208) has the molecular formula C28H38O5S and a molecular weight of 486.67 g/mol. Its IUPAC name is 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]butanoic acid
PubChem CID67944208
Molecular FormulaC28H38O5S
Molecular Weight486.67 g/mol
Exact Mass486.24
IUPAC Name2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]butanoic acid
SMILESCOC(=O)CCSC(C)(c1ccccc1CCCCCCCCc1ccccc1)C(O)C(=O)O
InChIInChI=1S/C28H38O5S/c1-28(26(30)27(31)32,34-21-20-25(29)33-2)24-19-13-12-18-23(24)17-11-6-4-3-5-8-14-22-15-9-7-10-16-22/h7,9-10,12-13,15-16,18-19,26,30H,3-6,8,11,14,17,20-21H2,1-2H3,(H,31,32)
InChIKeyGTMQDVZNHTVBEV-UHFFFAOYSA-N
XLogP5.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 55.77
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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Related Compounds

methyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
CID 15617486
methyl 4-(2-tert-butylphenyl)butanoate
CID 158714084
phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
CID 11364850
CID 67864330
CID 67864330
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
(2R)-2-(2-methoxy-2-oxoethyl)-6-phenylhexanoic acid
CID 67881897
methyl 2-(7-phenylheptanoylamino)acetate
CID 44563078
2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid
CID 15077427
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
methyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate
CID 15617465
[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate
CID 171342570
methyl 3-oxo-6-phenylhexanoate
CID 12701554

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]butanoic acid?
The IUPAC name of 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]butanoic acid (CID 67944208) is 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]butanoic acid.
What is the SMILES notation for 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]butanoic acid?
The canonical SMILES for 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]butanoic acid is COC(=O)CCSC(C)(c1ccccc1CCCCCCCCc1ccccc1)C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]butanoic acid?
The InChIKey is GTMQDVZNHTVBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O5S/c1-28(26(30)27(31)32,34-21-20-25(29)33-2)24-19-13-12-18-23(24)17-11-6-4-3-5-8-14-22-15-9-7-10-16-22/h7,9-10,12-13,15-16,18-19,26,30H,3-6,8,11,14,17,20-21H2,1-2H3,(H,31,32).
What are the key properties of 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]butanoic acid?
2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]butanoic acid has a molecular weight of 486.67 g/mol, XLogP of 5.77, 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]butanoic acid is sourced from PubChem (CID 67944208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).