3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid

C24H46O4S2 — CID 150953716

IUPAC3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCCCCCSC(CSCCC(=O)O)C(=O)O
InChIInChI=1S/C24H46O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-30-22(24(27)28)21-29-20-18-23(25)26/h22H,2-21H2,1H3,(H,25,26)(H,27,28)
InChIKeyLKQJUTLUVMXJOL-UHFFFAOYSA-N
MW462.76 g/mol
LogP7.64
Rot. Bonds24

About 3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid

3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid (PubChem CID 150953716) has the molecular formula C24H46O4S2 and a molecular weight of 462.76 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid
PubChem CID150953716
Molecular FormulaC24H46O4S2
Molecular Weight462.76 g/mol
Exact Mass462.28
IUPAC Name3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCCCCCSC(CSCCC(=O)O)C(=O)O
InChIInChI=1S/C24H46O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-30-22(24(27)28)21-29-20-18-23(25)26/h22H,2-21H2,1H3,(H,25,26)(H,27,28)
InChIKeyLKQJUTLUVMXJOL-UHFFFAOYSA-N
XLogP7.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.76
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid
CID 87060405
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid
CID 88835725
2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid
CID 88836050
(2S)-2-decylsulfanylbutanedioic acid
CID 124527850
2-undecylsulfanylbutanoic acid
CID 175534549
CID 131881076
CID 131881076
2-hexadecylsulfanylhexanoic acid
CID 58722589
2-dodecylsulfanylhexanoic acid
CID 89266983
6-octadecylsulfanylhexanoic acid
CID 21260175
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid)
CID 158698532

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid?
The IUPAC name of 3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid (CID 150953716) is 3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid.
What is the SMILES notation for 3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid?
The canonical SMILES for 3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid is CCCCCCCCCCCCCCCCCCSC(CSCCC(=O)O)C(=O)O.
What is the InChIKey of 3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid?
The InChIKey is LKQJUTLUVMXJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-30-22(24(27)28)21-29-20-18-23(25)26/h22H,2-21H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid?
3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid has a molecular weight of 462.76 g/mol, XLogP of 7.64, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid is sourced from PubChem (CID 150953716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).