2-[[1-[[3-[Bis(2-hydroxyethylamino)phosphorylamino]phenyl]methyl]-2-hydroxy-2-oxo-ethyl]carbamoyl]benzoic acid
Basic information
- CAS
100628-55-5- Standard SMILES
O=C(O)c1ccccc1C(=O)NC(Cc1cccc(NP(=O)(NCCO)NCCO)c1)C(=O)O- InChIKey
XATHPXCHPKLOQN-UHFFFAOYSA-N- Molecular formula
- C21H27N4O8P
- Average molar mass
- 494.4 g/mol
- Monoisotopic mass
- 494.15665083
Names & identifiers
- Preferred name
- 2-[[1-[[3-[Bis(2-hydroxyethylamino)phosphorylamino]phenyl]methyl]-2-hydroxy-2-oxo-ethyl]carbamoyl]benzoic acid
- IUPAC
- 2-[[2-[3-[bis(2-hydroxyethylamino)phosphorylamino]phenyl]-1-carboxyethyl]carbamoyl]benzoic acid
Names & synonyms
100628-55-5NSC70807DTXSID909056312-[[1-[[3-[bis(2-hydroxyethylamino)phosphorylamino]phenyl]methyl]-2-hydroxy-2-oxo-ethyl]carbamoyl]benzoic acid3-({Bis[(2-hydroxyethyl)amino]phosphoryl}amino)-N-[(2-carboxyphenyl)(hydroxy)methylidene]phenylalanine
Database identifiers
- CAS
100628-55-5- PubChem CID
- 415545
- DTXSID
DTXSID90905631
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 197 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 14
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 728
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Related reactions
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Compound notes
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