3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid

C25H36O4S2 — CID 14097584

IUPAC3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid
SMILESC#CCCCCCCCCCCc1ccccc1C(SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C25H36O4S2/c1-2-3-4-5-6-7-8-9-10-11-14-21-15-12-13-16-22(21)25(30-19-17-23(26)27)31-20-18-24(28)29/h1,12-13,15-16,25H,3-11,14,17-20H2,(H,26,27)(H,28,29)
InChIKeyDHVCRZJQBSNOHZ-UHFFFAOYSA-N
MW464.69 g/mol
LogP6.79
Rot. Bonds19

About 3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid

3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid (PubChem CID 14097584) has the molecular formula C25H36O4S2 and a molecular weight of 464.69 g/mol. Its IUPAC name is 3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid
PubChem CID14097584
Molecular FormulaC25H36O4S2
Molecular Weight464.69 g/mol
Exact Mass464.21
IUPAC Name3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid
SMILESC#CCCCCCCCCCCc1ccccc1C(SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C25H36O4S2/c1-2-3-4-5-6-7-8-9-10-11-14-21-15-12-13-16-22(21)25(30-19-17-23(26)27)31-20-18-24(28)29/h1,12-13,15-16,25H,3-11,14,17-20H2,(H,26,27)(H,28,29)
InChIKeyDHVCRZJQBSNOHZ-UHFFFAOYSA-N
XLogP6.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-carboxyethylsulfanyl-[2-[7-[4-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid
CID 57241243
3-[2-carboxyethylsulfanyl-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid
CID 57069785
3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid
CID 15617473
disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate)
CID 139612522
4-(2-propan-2-ylphenyl)butanoic acid
CID 58591852
5-[2-(8-phenyloctyl)phenyl]nonanedioic acid
CID 57285894
heptadec-16-ynoic acid
CID 5312626
3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid
CID 14097583
4-[2-(12-bromododecyl)phenyl]butanoic acid
CID 23352565
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
(2S)-2-amino-3-[2-[bis(prop-2-ynylsulfanyl)methyl]phenyl]propanoic acid
CID 88835199
2-(carboxymethylsulfanyl)-2-(2-octylphenyl)acetic acid
CID 19817968

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid (CID 14097584) is 3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid is C#CCCCCCCCCCCc1ccccc1C(SCCC(=O)O)SCCC(=O)O.
What is the InChIKey of 3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid?
The InChIKey is DHVCRZJQBSNOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4S2/c1-2-3-4-5-6-7-8-9-10-11-14-21-15-12-13-16-22(21)25(30-19-17-23(26)27)31-20-18-24(28)29/h1,12-13,15-16,25H,3-11,14,17-20H2,(H,26,27)(H,28,29).
What are the key properties of 3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid?
3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid has a molecular weight of 464.69 g/mol, XLogP of 6.79, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid is sourced from PubChem (CID 14097584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).