sodium (2R,3S)-3-hydroxy-2-[(E)-[(2-hydroxyphenyl)methylidene]amino]-3-phenylpropanoate

• ChemBase ID: 182436
• Molecular Formular: C16H14NNaO4
• Molecular Mass: 307.27643
• Monoisotopic Mass: 307.08205221
• SMILES: [C@H](/N=C/c1c(O)cccc1)(C(=O)[O-])[C@H](c1ccccc1)O.[Na+]
• Canonical SMILES: [O-]C(=O)[C@@H]([C@H](c1ccccc1)O)/N=C/c1ccccc1O.[Na+]
• InChI: InChI=1S/C16H15NO4.Na/c18-13-9-5-4-8-12(13)10-17-14(16(20)21)15(19)11-6-2-1-3-7-11;/h1-10,14-15,18-19H,(H,20,21);/q;+1/p-1/b17-10+;/t14-,15+;/m1./s1
• InChIKey: ALQMJMBFCJHLAS-XPZWHFTMSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238346
• PubChem CID: 23704757

CALCULATED PROPERTIES

• Acid pKa: 3.7069168
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5898349
• LogD (pH = 7.4): -0.9224291
• Log P: 2.2787263
• Molar Refractivity: 88.8188 cm^3
• Polarizability: 29.636045 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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