Basic information
- CAS
10047-08-2- Standard SMILES
O=C(Cc1ccc(N(CCCl)CCCl)cc1)N[C@@H](Cc1ccccc1)C(=O)O- InChIKey
WOJORPYBSQEBBK-IBGZPJMESA-N- Molecular formula
- C21H24Cl2N2O3
- Average molar mass
- 423.3 g/mol
- Monoisotopic mass
- 422.11639799
Overview
RN given refers to (DL-Phe)-isomer; structure
Names & identifiers
- Preferred name
- Lofenal
- IUPAC
- (2S)-2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-phenylpropanoic acid
Names & synonyms
LofenalRefChem:15394010047-08-2(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-phenylpropanoic acidDTXSID70905518N-((4-(Bis(2-chloroethyl)amino)phenyl)acetyl)-dl-phenylalanine2-[[2-[4-[Bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-phenylpropanoic acidQ16672201DL-Phenylalanine, N-((4-(bis(2-chloroethyl)amino)phenyl)acetyl)-Phenylalanine, N-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]-N-(2-{4-[Bis(2-chloroethyl)amino]phenyl}-1-hydroxyethylidene)phenylalanineN-(2-{4-[Bis(2-chloroethyl)amino]phenyl}-1-hydroxyethylidene)-L-phenylalanine
Database identifiers
- CAS
10047-08-2- PubChem CID
- 159256
- DTXSID
DTXSID70905518- Nikkaji
- J259.908B
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 472
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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