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

• ChemBase ID: 813570
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: C(=O)([C@H](CCc1ccncc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCc1ccncc1
• InChI: InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(12(17)18)5-4-10-6-8-15-9-7-10/h6-9,11H,4-5H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
• InChIKey: RIORKFAJVAWLSJ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.7083952
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2544745
• LogD (pH = 7.4): -1.3119931
• Log P: 0.787983
• Molar Refractivity: 72.4334 cm^3
• Polarizability: 28.465017 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%