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

• ChemBase ID: 810105
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: C(=O)([C@@H](Cc1ncccc1)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)O)Cc1ccccn1
• InChI: InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-9-10(12(17)18)8-11-6-4-5-7-15-11/h4-7,10H,8-9H2,1-3H3,(H,16,19)(H,17,18)/t10-/m0/s1
• InChIKey: DZRFQEXGEOYHFB-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.9804604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.04174561
• LogD (pH = 7.4): -1.7001089
• Log P: 0.52432525
• Molar Refractivity: 72.2656 cm^3
• Polarizability: 28.465534 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%