N,N'-Bis(S-benzoylmercaptoacetyl)-2,3-diaminopropionic acid ethyl ester
Basic information
- CAS
85916-30-9- Standard SMILES
CCOC(=O)[C@H](CNC(=O)CSC(=O)c1ccccc1)NC(=O)CSC(=O)c1ccccc1- InChIKey
AVQVGLWOKIUHSY-SFHVURJKSA-N- Molecular formula
- C23H24N2O6S2
- Average molar mass
- 488.6 g/mol
- Monoisotopic mass
- 488.10757884
Overview
complexed with Tc-99m for renal imaging; structure given in first source
Names & identifiers
- Preferred name
- N,N'-Bis(S-benzoylmercaptoacetyl)-2,3-diaminopropionic acid ethyl ester
- IUPAC
- ethyl (2S)-2,3-bis[(2-benzoylsulfanylacetyl)amino]propanoate
Names & synonyms
Carboxy dadsN,N'-Bis(S-benzoylmercaptoacetyl)-2,3-diaminopropionic acid ethyl esterDTXSID70235241Alanine, N-((benzoylthio)acetyl)-3-(((benzoylthio)acetyl)amino)-, (2S-(2alpha,3alpha(S*),5alpha,6beta))-RefChem:160970DTXCID7015773285916-30-9Alanine, N-((benzoylthio)acetyl)-3-(((benzoylthio)acetyl)amino)-, ethyl esterEthyl 3-[2-(benzoylsulfanyl)acetamido]-N-[(benzoylsulfanyl)acetyl]-L-alaninate
Database identifiers
- CAS
85916-30-9- PubChem CID
- 135117
- DTXSID
DTXSID70235241
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 169 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 14
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 690
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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