3-Carboxy-5-(1,1-dimethylethyl)-alpha-(3-mercaptopropyl)-benzenepropanoic acid
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Basic information
- Standard SMILES
CC(C)(C)c1cc(CC(CCCS)C(=O)O)cc(C(=O)O)c1- InChIKey
ZTTRAVPRWXCCDT-UHFFFAOYSA-N- Molecular formula
- C17H24O4S
- Average molar mass
- 324.4 g/mol
- Monoisotopic mass
- 324.13953042
Names & identifiers
- Preferred name
- 3-Carboxy-5-(1,1-dimethylethyl)-alpha-(3-mercaptopropyl)-benzenepropanoic acid
- IUPAC
- 3-tert-butyl-5-(2-carboxy-5-sulfanylpentyl)benzoic acid
Names & synonyms
SCHEMBL2058581ZTTRAVPRWXCCDT-UHFFFAOYSA-N3-carboxy-5-(1,1-dimethylethyl)-alpha-(3-mercaptopropyl)-benzenepropanoic acid
Database identifiers
- PubChem CID
- 9840247
Properties
Computed structural propertiesFilling in
- XLogP
- 3.9
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 389
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Related reactions
4 records
Compound notes
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