2,4-diamino-5-(tert-butoxy)-5-oxopentanoic acid

• ChemBase ID: 797009
• Molecular Formular: C9H18N2O4
• Molecular Mass: 218.25022
• Monoisotopic Mass: 218.12665707
• SMILES: C(=O)(C(CC(N)C(=O)OC(C)(C)C)N)O
• Canonical SMILES: NC(C(=O)OC(C)(C)C)CC(C(=O)O)N
• InChI: InChI=1S/C9H18N2O4/c1-9(2,3)15-8(14)6(11)4-5(10)7(12)13/h5-6H,4,10-11H2,1-3H3,(H,12,13)
• InChIKey: SJJSXZAHYIQPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diamino-5-(tert-butoxy)-5-oxopentanoic acid
• IUPAC Traditional name: 2,4-diamino-5-(tert-butoxy)-5-oxopentanoic acid
• Synonyms: Boc-L-2,4-DiaMinobutyric acid; Boc-D-2,4-DiaMinobutyric acid

Database IDs

• CAS Number: 80445-78-9; 25691-37-6

CALCULATED PROPERTIES

• Acid pKa: 2.2811177
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.8251755
• LogD (pH = 7.4): -3.074875
• Log P: -3.0652182
• Molar Refractivity: 52.9685 cm^3
• Polarizability: 21.71169 Å^3
• Polar Surface Area: 115.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%