dipotassium 3-[(carboxylatomethyl)amino]-2-hydroxy-3-phenylpropanoate

• ChemBase ID: 170326
• Molecular Formular: C11H11K2NO5
• Molecular Mass: 315.40534
• Monoisotopic Mass: 314.99113582
• SMILES: c1ccccc1C(NCC(=O)[O-])C(O)C(=O)[O-].[K+].[K+]
• Canonical SMILES: OC(C(c1ccccc1)NCC(=O)[O-])C(=O)[O-].[K+].[K+]
• InChI: InChI=1S/C11H13NO5.2K/c13-8(14)6-12-9(10(15)11(16)17)7-4-2-1-3-5-7;;/h1-5,9-10,12,15H,6H2,(H,13,14)(H,16,17);;/q;2*+1/p-2
• InChIKey: PTIZVYIFECEJPB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 3-[(carboxylatomethyl)amino]-2-hydroxy-3-phenylpropanoate
• IUPAC Traditional name: dipotassium 3-[(carboxylatomethyl)amino]-2-hydroxy-3-phenylpropanoate
• Synonyms: 2-Hydroxy-3-(carboxymethylamino)-hydrocinnamic Acid, Dipotassium Salt

Database IDs

• CAS Number: 100750-38-7
• PubChem SID: 164226236
• PubChem CID: 13785324

CALCULATED PROPERTIES

• Acid pKa: 1.559646
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.655594
• LogD (pH = 7.4): -5.847669
• Log P: -2.5272374
• Molar Refractivity: 78.8572 cm^3
• Polarizability: 22.574427 Å^3
• Polar Surface Area: 112.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Beige Solid
• Melting Point: 188-190°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere