bis{3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl} (2R,3R)-2,3-dihydroxybutanedioate

• ChemBase ID: 796907
• Molecular Formular: C22H28N2O8
• Molecular Mass: 448.46632
• Monoisotopic Mass: 448.18456587
• SMILES: O=C([C@@H]([C@H](C(=O)Oc1cc(ccc1)[C@H](CNC)O)O)O)Oc1cc(ccc1)[C@H](CNC)O
• Canonical SMILES: CNC[C@@H](c1cccc(c1)OC(=O)[C@@H]([C@H](C(=O)Oc1cccc(c1)[C@H](CNC)O)O)O)O
• InChI: InChI=1S/C22H28N2O8/c1-23-11-17(25)13-5-3-7-15(9-13)31-21(29)19(27)20(28)22(30)32-16-8-4-6-14(10-16)18(26)12-24-2/h3-10,17-20,23-28H,11-12H2,1-2H3/t17-,18-,19+,20+/m0/s1
• InChIKey: AWGOVBBOWJXHHI-VNTMZGSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis{3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl} (2R,3R)-2,3-dihydroxybutanedioate
• IUPAC Traditional name: bis{3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl} (2R,3R)-2,3-dihydroxybutanedioate
• Synonyms: (R)-3-(1-Hydroxy-2-(MethylaMino)ethyl)phenol 2,3-dihydroxysuccinate

Database IDs

• CAS Number: 17162-39-9

CALCULATED PROPERTIES

• Acid pKa: 11.170994
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -6.6578174
• LogD (pH = 7.4): -4.231772
• Log P: -0.3650671
• Molar Refractivity: 113.7278 cm^3
• Polarizability: 45.417686 Å^3
• Polar Surface Area: 157.58 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%