(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(pyridin-2-yl)butanoic acid

• ChemBase ID: 809766
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: C(=O)([C@@H](CCc1ncccc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)CCc1ccccn1
• InChI: InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(12(17)18)8-7-10-6-4-5-9-15-10/h4-6,9,11H,7-8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
• InChIKey: RYMLYFDWMMRAPS-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(pyridin-2-yl)butanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-4-(pyridin-2-yl)butanoic acid
• Synonyms: (R)-2-TERT-BUTOXYCARBONYLAMINO-4-PYRIDIN-2-YL-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.6754472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.084544234
• LogD (pH = 7.4): -1.5954678
• Log P: 0.6433977
• Molar Refractivity: 72.0096 cm^3
• Polarizability: 28.465614 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%