Alanine, N-((4-(bis(2-chloroethyl)amino)phenyl)acetyl)-3-(p-chlorophenyl)-, DL-
Basic information
- CAS
55327-81-6- Standard SMILES
O=C(Cc1ccc(N(CCCl)CCCl)cc1)NC(Cc1ccc(Cl)cc1)C(=O)O- InChIKey
XJRKDTNXNNSYTM-UHFFFAOYSA-N- Molecular formula
- C21H23Cl3N2O3
- Average molar mass
- 457.8 g/mol
- Monoisotopic mass
- 456.077426
Names & identifiers
- Preferred name
- Alanine, N-((4-(bis(2-chloroethyl)amino)phenyl)acetyl)-3-(p-chlorophenyl)-, DL-
- IUPAC
- 2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-(4-chlorophenyl)propanoic acid
Names & synonyms
BRN 4029225N-(4-Di-(2-chloroethyl)aminophenylacetyl)-DL-p-chlorophenylalanine55327-81-6DL-N-((4-(Bis(2-chloroethyl)amino)phenyl)acetyl)-3-(p-chlorophenyl)alanineDL-Phenylalanine, N-((4-(bis(2-chloroethyl)amino)phenyl)acetyl)-4-chloro-ALANINE, N-((4-(BIS(2-CHLOROETHYL)AMINO)PHENYL)ACETYL)-3-(p-CHLOROPHENYL)-, DL-RefChem:317987DL-Phenylalanine, N-((4-(bis(2-chloroethyl)amino)phenyl)acetyl)-4-chloro-(9CI)MLS001207404CHEMBL1439022DTXSID30970666HMS2839O04
Show more names
AKOS000601916AKOS024346495NCGC00245152-01SMR000514546ST505772582-(2-{4-[bis(2-chloroethyl)amino]phenyl}acetylamino)-3-(4-chlorophenyl)propano ic acidN-(2-{4-[Bis(2-chloroethyl)amino]phenyl}-1-hydroxyethylidene)-4-chlorophenylalanine2-(2-{4-[Bis-(2-chloro-ethyl)-amino]-phenyl}-acetylamino)-3-(4-chloro-phenyl)-propionic acid
Database identifiers
- CAS
55327-81-6- PubChem CID
- 41416
- DTXSID
DTXSID30970666- ChEMBL
CHEMBL1439022
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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