(2S)-2,3-dihydroxybutanedioic acid; 2,2-diphenyl-2-(pyrrolidin-3-yl)acetamide

• ChemBase ID: 120230
• Molecular Formular: C22H26N2O7
• Molecular Mass: 430.45104
• Monoisotopic Mass: 430.17400118
• SMILES: [C@H](C(C(=O)O)O)(C(=O)O)O.C(C(=O)N)(c1ccccc1)(c1ccccc1)C1CNCC1
• Canonical SMILES: NC(=O)C(c1ccccc1)(c1ccccc1)C1CNCC1.OC(=O)C([C@@H](C(=O)O)O)O
• InChI: InChI=1S/C18H20N2O.C4H6O6/c19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15;5-1(3(7)8)2(6)4(9)10/h1-10,16,20H,11-13H2,(H2,19,21);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2?/m.0/s1
• InChIKey: HRXFENQYWZZQMX-FWQMQHHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,3-dihydroxybutanedioic acid; 2,2-diphenyl-2-(pyrrolidin-3-yl)acetamide
• IUPAC Traditional name: (2S)-2,3-dihydroxybutanedioic acid; 2,2-diphenyl-2-(pyrrolidin-3-yl)acetamide
• Synonyms: 2,2-diphenyl-2-(pyrrolidin-3-yl)acetamide (2S)-2,3-dihydroxysuccinate

Database IDs

• PubChem SID: 162214583
• PubChem CID: 52987866

CALCULATED PROPERTIES

• Acid pKa: 16.296299
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.97751963
• LogD (pH = 7.4): -0.8098724
• Log P: 2.2618847
• Molar Refractivity: 83.9396 cm^3
• Polarizability: 33.00117 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: L-(+)-tartarate