Basic information
- CAS
52322-29-9- Standard SMILES
O=NN(CCCl)C(=O)NC(Cc1ccccc1)C(=O)O- InChIKey
AMQOVKFPGUGUDM-UHFFFAOYSA-N- Molecular formula
- C12H14ClN3O4
- Average molar mass
- 299.71 g/mol
- Monoisotopic mass
- 299.0672836
Names & identifiers
- Preferred name
- N-(((2-Chloroethyl)nitrosoamino)carbonyl)phenylalanine
- IUPAC
- 2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-phenylpropanoic acid
Names & synonyms
52322-29-9ALANINE, N-(((2-CHLOROETHYL)NITROSOAMINO)CARBONYL)-3-PHENYL-, DL-NSC-176960D542X3L5JXDL-Phenylalanine, N-(((2-chloroethyl)nitrosoamino)carbonyl)-N-(((2-Chloroethyl)nitrosoamino)carbonyl)phenylalanineN-[[(2-Chloroethyl)nitrosoamino]carbonyl]phenylalanineDL-Phenylalanine, N-[[(2-chloroethyl)nitrosoamino]carbonyl]-RefChem:10906182-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-phenylpropanoic acidDL-Phenylalanine, N-(((2-chloroethyl)nitrosoamino) carbonyl)-DL-Phenylalanine, N-[[(2-chloroethyl)nitrosoamino] carbonyl]-
Show more names
NSC 176960N-(((2-Chloroethyl)nitrosoamino)carbonyl)-DL-phenylalanineCHEMBL274412DTXSID201384336NSC176960DS-007520Phenylalanine, N-[[(2-chloroethyl)nitrosoamino]carbonyl]-
Database identifiers
- CAS
52322-29-9- PubChem CID
- 40318
- DTXSID
DTXSID201384336- ChEMBL
CHEMBL274412
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 348
Experimental & physicochemical properties
LogP-0.28
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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