(2S,3R)-3-(tert-butoxy)-2-acetamidobutanoic acid

• ChemBase ID: 290341
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: C[C@@H](OC(C)(C)C)[C@H](NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N[C@@H]([C@H](OC(C)(C)C)C)C(=O)O
• InChI: InChI=1S/C10H19NO4/c1-6(15-10(3,4)5)8(9(13)14)11-7(2)12/h6,8H,1-5H3,(H,11,12)(H,13,14)/t6-,8+/m1/s1
• InChIKey: JTQQJUFULLOMEJ-SVRRBLITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-(tert-butoxy)-2-acetamidobutanoic acid
• IUPAC Traditional name: (2S,3R)-3-(tert-butoxy)-2-acetamidobutanoic acid
• Synonyms: (2S,3R)-2-Acetamido-3-(tert-butoxy)butanoic acid

Database IDs

• CAS Number: 163277-80-3
• PubChem SID: 180675872
• PubChem CID: 7019614

CALCULATED PROPERTIES

• Acid pKa: 4.101731
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1052052
• LogD (pH = 7.4): -2.7909641
• Log P: 0.3068865
• Molar Refractivity: 54.4604 cm^3
• Polarizability: 21.639687 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%