(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(pyridin-3-yl)butanoic acid

• ChemBase ID: 809773
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: C(=O)([C@H](CCc1cnccc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCc1cccnc1
• InChI: InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(12(17)18)7-6-10-5-4-8-15-9-10/h4-5,8-9,11H,6-7H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
• InChIKey: ZZPXUFOJUGQLSY-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(pyridin-3-yl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-(pyridin-3-yl)butanoic acid
• Synonyms: (S)-2-TERT-BUTOXYCARBONYLAMINO-4-PYRIDIN-3-YL-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7034664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22067526
• LogD (pH = 7.4): -1.3487028
• Log P: 0.8149835
• Molar Refractivity: 72.4334 cm^3
• Polarizability: 28.465162 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%