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

• ChemBase ID: 70320
• Molecular Formular: C22H26N2O7
• Molecular Mass: 430.45104
• Monoisotopic Mass: 430.17400118
• SMILES: C(=O)(C([C@H]1CNCC1)(c1ccccc1)c1ccccc1)N.C(=O)([C@@H]([C@H](C(=O)O)O)O)O
• Canonical SMILES: NC(=O)C(c1ccccc1)(c1ccccc1)[C@H]1CNCC1.OC(=O)[C@@H]([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)/t16-;1-,2-/m11/s1
• InChIKey: HRXFENQYWZZQMX-NUFNRNBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2,3-dihydroxybutanedioic acid; 2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide; L-tartaric acid; 2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide; L(+)-tartaric acid
• Synonyms: (S)-2,2-Diphenyl-2-(pyrrolidin-3-yl)acetamide (2R,3R)-2,3-dihydroxysuccinate

Database IDs

• CAS Number: 134002-26-9
• MDL Number: MFCD09750973
• PubChem SID: 162036043
• PubChem CID: 24968963

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%