3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid

C24H38O5S — CID 15617473

IUPAC3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid
SMILESCCCCCCCCCCCCc1ccccc1C(SCCC(=O)O)C(O)C(=O)O
InChIInChI=1S/C24H38O5S/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-13-16-20(19)23(22(27)24(28)29)30-18-17-21(25)26/h12-13,15-16,22-23,27H,2-11,14,17-18H2,1H3,(H,25,26)(H,28,29)
InChIKeyYYILIJPIGTYZON-UHFFFAOYSA-N
MW438.63 g/mol
LogP5.84
Rot. Bonds18

About 3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid

3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid (PubChem CID 15617473) has the molecular formula C24H38O5S and a molecular weight of 438.63 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid
PubChem CID15617473
Molecular FormulaC24H38O5S
Molecular Weight438.63 g/mol
Exact Mass438.24
IUPAC Name3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid
SMILESCCCCCCCCCCCCc1ccccc1C(SCCC(=O)O)C(O)C(=O)O
InChIInChI=1S/C24H38O5S/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-13-16-20(19)23(22(27)24(28)29)30-18-17-21(25)26/h12-13,15-16,22-23,27H,2-11,14,17-18H2,1H3,(H,25,26)(H,28,29)
InChIKeyYYILIJPIGTYZON-UHFFFAOYSA-N
XLogP5.84
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.63
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate)
CID 139612522
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
2-(carboxymethylsulfanyl)-2-(2-octylphenyl)acetic acid
CID 19817968
methyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
CID 15617486
10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid
CID 152622243
10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid
CID 151550347
2-[2-(4-carboxybutyl)phenyl]pentanoic acid
CID 139936646
phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
CID 11364850
2-[4-(2-dodecylphenyl)-4-propylsulfanyl-3-sulfinylbutyl]propanedioic acid
CID 88672527
3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid
CID 14097584
carbonic acid;1,2-dihexylbenzene
CID 174444225

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid?
The IUPAC name of 3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid (CID 15617473) is 3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid.
What is the SMILES notation for 3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid?
The canonical SMILES for 3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid is CCCCCCCCCCCCc1ccccc1C(SCCC(=O)O)C(O)C(=O)O.
What is the InChIKey of 3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid?
The InChIKey is YYILIJPIGTYZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5S/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-13-16-20(19)23(22(27)24(28)29)30-18-17-21(25)26/h12-13,15-16,22-23,27H,2-11,14,17-18H2,1H3,(H,25,26)(H,28,29).
What are the key properties of 3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid?
3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid has a molecular weight of 438.63 g/mol, XLogP of 5.84, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid is sourced from PubChem (CID 15617473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).