Ethyl 2-[(2-acetamido-3-phenylpropanoyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
Basic information
- CAS
13555-25-4- Standard SMILES
CCOC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)C(Cc1ccccc1)NC(C)=O- InChIKey
DGOPINOGGYUGAU-UHFFFAOYSA-N- Molecular formula
- C26H33Cl2N3O4
- Average molar mass
- 522.5 g/mol
- Monoisotopic mass
- 521.1848119
Names & identifiers
- Preferred name
- Ethyl 2-[(2-acetamido-3-phenylpropanoyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
- IUPAC
- ethyl 2-[(2-acetamido-3-phenylpropanoyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
Names & synonyms
13555-25-4NSC53292CHEMBL2003419DTXSID80929048NSC-53292NCI60_004310N-(3-{4-[Bis(2-chloroethyl)amino]phenyl}-1-ethoxy-1-oxopropan-2-yl)-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid
Database identifiers
- CAS
13555-25-4- PubChem CID
- 243456
- DTXSID
DTXSID80929048- ChEMBL
CHEMBL2003419
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 87.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 15
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 647
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Compound notes
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