methyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate

C28H38O5S — CID 15617486

IUPACmethyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
SMILESCOC(=O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)OC
InChIInChI=1S/C28H38O5S/c1-32-25(29)20-21-34-27(26(30)28(31)33-2)24-19-13-12-18-23(24)17-11-6-4-3-5-8-14-22-15-9-7-10-16-22/h7,9-10,12-13,15-16,18-19,26-27,30H,3-6,8,11,14,17,20-21H2,1-2H3/t26-,27-/m1/s1
InChIKeyRLNSCIIYYLRFGZ-KAYWLYCHSA-N
MW486.67 g/mol
LogP5.68
Rot. Bonds16

About methyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate

methyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate (PubChem CID 15617486) has the molecular formula C28H38O5S and a molecular weight of 486.67 g/mol. Its IUPAC name is methyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
PubChem CID15617486
Molecular FormulaC28H38O5S
Molecular Weight486.67 g/mol
Exact Mass486.24
IUPAC Namemethyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
SMILESCOC(=O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)OC
InChIInChI=1S/C28H38O5S/c1-32-25(29)20-21-34-27(26(30)28(31)33-2)24-19-13-12-18-23(24)17-11-6-4-3-5-8-14-22-15-9-7-10-16-22/h7,9-10,12-13,15-16,18-19,26-27,30H,3-6,8,11,14,17,20-21H2,1-2H3/t26-,27-/m1/s1
InChIKeyRLNSCIIYYLRFGZ-KAYWLYCHSA-N
XLogP5.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
CID 11364850
2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid
CID 15077427
methyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate
CID 15617465
disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate)
CID 139612522
CID 67864330
CID 67864330
3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid
CID 15617473
2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]butanoic acid
CID 67944208
(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 11-(4-phenylbutylamino)undecanoate
CID 167433431
methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate
CID 55018705
3-[carboxy-(2-methoxyphenyl)methyl]sulfanyl-2-methoxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid
CID 67849912

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?
The IUPAC name of methyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate (CID 15617486) is methyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?
The canonical SMILES for methyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate is COC(=O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?
The InChIKey is RLNSCIIYYLRFGZ-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H38O5S/c1-32-25(29)20-21-34-27(26(30)28(31)33-2)24-19-13-12-18-23(24)17-11-6-4-3-5-8-14-22-15-9-7-10-16-22/h7,9-10,12-13,15-16,18-19,26-27,30H,3-6,8,11,14,17,20-21H2,1-2H3/t26-,27-/m1/s1.
What are the key properties of methyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?
methyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate has a molecular weight of 486.67 g/mol, XLogP of 5.68, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate is sourced from PubChem (CID 15617486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).