Basic information
- CAS
6966-06-9- Standard SMILES
CCC(SCC(N)=O)(C(=O)O)c1ccccc1- InChIKey
FKMCATXJGCKTAM-UHFFFAOYSA-N- Molecular formula
- C12H15NO3S
- Average molar mass
- 253.32 g/mol
- Monoisotopic mass
- 253.07726451
Names & identifiers
- Preferred name
- 2-[(2-Amino-2-oxoethyl)sulfanyl]-2-phenylbutanoic acid
- IUPAC
- 2-(2-amino-2-oxoethyl)sulfanyl-2-phenylbutanoic acid
Names & synonyms
6966-06-92-[(2-amino-2-oxoethyl)sulfanyl]-2-phenylbutanoic acid2-(2-amino-2-oxoethyl)sulfanyl-2-phenylbutanoic acidNSC18718DTXSID50280799NSC-18718
Database identifiers
- CAS
6966-06-9- PubChem CID
- 227262
- DTXSID
DTXSID50280799
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 289
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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