(2S,3R)-2-amino-3-(tert-butoxy)butanamide hydrochloride

• ChemBase ID: 796870
• Molecular Formular: C8H19ClN2O2
• Molecular Mass: 210.70166
• Monoisotopic Mass: 210.11350554
• SMILES: Cl.C(=O)([C@H]([C@@H](C)OC(C)(C)C)N)N
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)N)OC(C)(C)C.Cl
• InChI: InChI=1S/C8H18N2O2.ClH/c1-5(6(9)7(10)11)12-8(2,3)4;/h5-6H,9H2,1-4H3,(H2,10,11);1H/t5-,6+;/m1./s1
• InChIKey: VVNODVSZQKXIHL-IBTYICNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-3-(tert-butoxy)butanamide hydrochloride
• IUPAC Traditional name: (2S,3R)-2-amino-3-(tert-butoxy)butanamide hydrochloride
• Synonyms: (2S,3R)-2-AMino-3-(tert-butoxy)butanaMide hydrochloride

Database IDs

• CAS Number: 40738-21-4

CALCULATED PROPERTIES

• Acid pKa: 16.424162
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5639746
• LogD (pH = 7.4): -0.87765706
• Log P: -0.31890273
• Molar Refractivity: 46.8388 cm^3
• Polarizability: 18.901976 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%