3-amino-4-(tert-butoxy)-2,2-dimethyl-4-oxobutanoic acid

• ChemBase ID: 804406
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: C(=O)(C(C(N)C(=O)OC(C)(C)C)(C)C)O
• Canonical SMILES: NC(C(C(=O)O)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO4/c1-9(2,3)15-7(12)6(11)10(4,5)8(13)14/h6H,11H2,1-5H3,(H,13,14)
• InChIKey: XBLPEPKXFJJOKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(tert-butoxy)-2,2-dimethyl-4-oxobutanoic acid
• IUPAC Traditional name: 3-amino-4-(tert-butoxy)-2,2-dimethyl-4-oxobutanoic acid
• Synonyms: 3-BOC-AMINO-2,2-DIMETHYL-PROPIONIC ACID

Database IDs

• CAS Number: 180181-02-6

CALCULATED PROPERTIES

• Acid pKa: 3.8814263
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1675104
• LogD (pH = 7.4): -1.3458273
• Log P: -1.1681803
• Molar Refractivity: 54.1829 cm^3
• Polarizability: 22.009537 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%