3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid

C17H32O4S2 — CID 139912901

IUPAC3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid
SMILESCCCCCCCCCCC(SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C17H32O4S2/c1-2-3-4-5-6-7-8-9-10-17(22-13-11-15(18)19)23-14-12-16(20)21/h17H,2-14H2,1H3,(H,18,19)(H,20,21)
InChIKeyKYGGKVMHUWJLJB-UHFFFAOYSA-N
MW364.57 g/mol
LogP5.26
Rot. Bonds17

About 3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid

3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid (PubChem CID 139912901) has the molecular formula C17H32O4S2 and a molecular weight of 364.57 g/mol. Its IUPAC name is 3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid
PubChem CID139912901
Molecular FormulaC17H32O4S2
Molecular Weight364.57 g/mol
Exact Mass364.17
IUPAC Name3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid
SMILESCCCCCCCCCCC(SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C17H32O4S2/c1-2-3-4-5-6-7-8-9-10-17(22-13-11-15(18)19)23-14-12-16(20)21/h17H,2-14H2,1H3,(H,18,19)(H,20,21)
InChIKeyKYGGKVMHUWJLJB-UHFFFAOYSA-N
XLogP5.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 55.26
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'}

Analyze 3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-dodecan-6-ylsulfanylpropanoic acid
CID 174771221
3-dodecan-3-ylsulfanylpropanoic acid
CID 150693246
3-(2-carboxyethylsulfanyl)hexadecanoic acid
CID 87389625
6-(2-carboxyethylsulfanyl)-7-hydroxyoctadecanoic acid
CID 15591295
(9S,10R)-10-(2-carboxyethylsulfanyl)-9-hydroxyoctadecanoic acid
CID 10046839
7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid
CID 15592179
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
4-(3-carboxypropyldisulfanyl)butanoic acid;pentadecan-8-ol
CID 175600425
21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
9-hydroxyhexacosanoic acid
CID 169277002
12-hydroxyheptadecanoic acid
CID 15110021

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid?
The IUPAC name of 3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid (CID 139912901) is 3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid?
The canonical SMILES for 3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid is CCCCCCCCCCC(SCCC(=O)O)SCCC(=O)O.
What is the InChIKey of 3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid?
The InChIKey is KYGGKVMHUWJLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4S2/c1-2-3-4-5-6-7-8-9-10-17(22-13-11-15(18)19)23-14-12-16(20)21/h17H,2-14H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid?
3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid has a molecular weight of 364.57 g/mol, XLogP of 5.26, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid is sourced from PubChem (CID 139912901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).