rel-Methyl 4-[(2S)-2-{[(2S)-2-hydroxy-2-phenylethyl]amino}propyl]benzoate (2E)-2-butenedioate (2:1)
Basic information
- CAS
87857-42-9- Standard SMILES
COC(=O)c1ccc(C[C@H](C)NC[C@@H](O)c2ccccc2)cc1.COC(=O)c1ccc(C[C@H](C)NC[C@@H](O)c2ccccc2)cc1.O=C(O)/C=C/C(=O)O- InChIKey
CXIQDZACPYLAAT-ZFNIQRJSSA-N- Molecular formula
- C42H50N2O10
- Average molar mass
- 742.9 g/mol
- Monoisotopic mass
- 742.3465458
Names & identifiers
- Preferred name
- rel-Methyl 4-[(2S)-2-{[(2S)-2-hydroxy-2-phenylethyl]amino}propyl]benzoate (2E)-2-butenedioate (2:1)
- IUPAC
- (E)-but-2-enedioic acid;bis(methyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate)
Names & synonyms
DTXSID101356762Benzoic acid, 4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]-, methyl ester, rel-, (2E)-2-butenedioate (2:1)rel-Methyl 4-[(2S)-2-{[(2S)-2-hydroxy-2-phenylethyl]amino}propyl]benzoate (2E)-2-butenedioate (2:1)
Database identifiers
- CAS
87857-42-9- PubChem CID
- 9853474
- DTXSID
DTXSID101356762- UNII
- 3HY5ET7DJX
Properties
Computed structural properties
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 18
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 465
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Related reactions
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Compound notes
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