sodium (2R,3S)-3-hydroxy-2-(2-{4-[(E)-[(2-hydroxyphenyl)methylidene]amino]phenyl}acetamido)-3-phenylpropanoate

• ChemBase ID: 183071
• Molecular Formular: C24H21N2NaO5
• Molecular Mass: 440.42371
• Monoisotopic Mass: 440.13481606
• SMILES: [C@@H](C(=O)[O-])(NC(=O)Cc1ccc(/N=C/c2c(O)cccc2)cc1)[C@H](c1ccccc1)O.[Na+]
• Canonical SMILES: O=C(N[C@H]([C@H](c1ccccc1)O)C(=O)[O-])Cc1ccc(cc1)/N=C/c1ccccc1O.[Na+]
• InChI: InChI=1S/C24H22N2O5.Na/c27-20-9-5-4-8-18(20)15-25-19-12-10-16(11-13-19)14-21(28)26-22(24(30)31)23(29)17-6-2-1-3-7-17;/h1-13,15,22-23,27,29H,14H2,(H,26,28)(H,30,31);/q;+1/p-1/b25-15+;/t22-,23+;/m1./s1
• InChIKey: DYZPSZNJIGJIBZ-RGLLZEHNSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R,3S)-3-hydroxy-2-(2-{4-[(E)-[(2-hydroxyphenyl)methylidene]amino]phenyl}acetamido)-3-phenylpropanoate
• IUPAC Traditional name: sodium (2R,3S)-3-hydroxy-2-(2-{4-[(E)-[(2-hydroxyphenyl)methylidene]amino]phenyl}acetamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 164238981
• PubChem CID: 23704759

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.011855274
• Log P: 3.2348115
• Molar Refractivity: 128.6371 cm^3
• Polarizability: 44.09562 Å^3
• Polar Surface Area: 122.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.5792637
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4527807

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Rare Derivatives of Natural Compounds