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

• ChemBase ID: 810119
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: C(=O)([C@H](CNC(=O)OC(C)(C)C)Cc1ccncc1)O
• Canonical SMILES: OC(=O)[C@@H](Cc1ccncc1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-9-11(12(17)18)8-10-4-6-15-7-5-10/h4-7,11H,8-9H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
• InChIKey: BIPRWYCVRQTJJL-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(pyridin-4-yl)methyl]propanoic acid
• IUPAC Traditional name: (2S)-3-[(tert-butoxycarbonyl)amino]-2-(pyridin-4-ylmethyl)propanoic acid
• Synonyms: (S)-3-TERT-BUTOXYCARBONYLAMINO-2-PYRIDIN-4-YLMETHYL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.082157
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15778115
• LogD (pH = 7.4): -1.4715455
• Log P: 0.44582853
• Molar Refractivity: 72.6894 cm^3
• Polarizability: 28.464916 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%