Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate
Basic information
- CAS
27956-71-4- Standard SMILES
CCOC(=O)CCNCCSP(=O)(O)O- InChIKey
UUJWOARXNRZEAU-UHFFFAOYSA-N- Molecular formula
- C7H16NO5PS
- Average molar mass
- 257.25 g/mol
- Monoisotopic mass
- 257.04868078
Names & identifiers
- Preferred name
- Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate
- IUPAC
- 2-[(3-ethoxy-3-oxopropyl)amino]ethylsulfanylphosphonic acid
Names & synonyms
27956-71-4NSC101291NCIOpen2_006858Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninateDTXSID10950643NSC-101291
Database identifiers
- CAS
27956-71-4- PubChem CID
- 265376
- DTXSID
DTXSID10950643
Properties
Computed structural properties
- XLogP
- -3.7
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 231
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Compound notes
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