Basic information
- CAS
5464-51-7- Standard SMILES
N#CCCOc1ccc(CC(C(=O)O)N(CCC#N)CCC#N)cc1- InChIKey
HQBDTGHRTWMWRY-UHFFFAOYSA-N- Molecular formula
- C18H20N4O3
- Average molar mass
- 340.4 g/mol
- Monoisotopic mass
- 340.15354051
Names & identifiers
- Preferred name
- 2-[Bis(2-cyanoethyl)amino]-3-[4-(2-cyanoethoxy)phenyl]propanoic acid
- IUPAC
- 2-[bis(2-cyanoethyl)amino]-3-[4-(2-cyanoethoxy)phenyl]propanoic acid
Names & synonyms
5464-51-72-[bis(2-cyanoethyl)amino]-3-[4-(2-cyanoethoxy)phenyl]propanoic acidDTXSID30396140N,N,O-Tris(2-cyanoethyl)tyrosineNSC15862NSC-15862
Database identifiers
- CAS
5464-51-7- PubChem CID
- 3767494
- DTXSID
DTXSID30396140
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 537
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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