ethyl 2-amino-2-(6-{[(tert-butoxy)carbonyl]amino}pyridin-2-yl)acetate

• ChemBase ID: 815386
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: O(C(=O)C(c1nc(ccc1)NC(=O)OC(C)(C)C)N)CC
• Canonical SMILES: CCOC(=O)C(c1cccc(n1)NC(=O)OC(C)(C)C)N
• InChI: InChI=1S/C14H21N3O4/c1-5-20-12(18)11(15)9-7-6-8-10(16-9)17-13(19)21-14(2,3)4/h6-8,11H,5,15H2,1-4H3,(H,16,17,19)
• InChIKey: RHHRYLXSVMSJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-2-(6-{[(tert-butoxy)carbonyl]amino}pyridin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-amino-2-{6-[(tert-butoxycarbonyl)amino]pyridin-2-yl}acetate
• Synonyms: ethyl 2-amino-2-(6-(tert-butoxycarbonylamino)pyridin-2-yl)acetate

Database IDs

• CAS Number: 1246550-38-8

CALCULATED PROPERTIES

• Acid pKa: 12.888514
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.494638
• LogD (pH = 7.4): 1.954671
• Log P: 1.9652524
• Molar Refractivity: 77.9558 cm^3
• Polarizability: 30.226446 Å^3
• Polar Surface Area: 103.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%