(2S,3R)-2-amino-3-hydroxy-4,4-dimethylpentanoic acid

• ChemBase ID: 797051
• Molecular Formular: C7H15NO3
• Molecular Mass: 161.1989
• Monoisotopic Mass: 161.10519335
• SMILES: C(=O)([C@H]([C@@H](C(C)(C)C)O)N)O
• Canonical SMILES: OC(=O)[C@H]([C@@H](C(C)(C)C)O)N
• InChI: InChI=1S/C7H15NO3/c1-7(2,3)5(9)4(8)6(10)11/h4-5,9H,8H2,1-3H3,(H,10,11)/t4-,5-/m0/s1
• InChIKey: DREONSBNBZFXLW-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-3-hydroxy-4,4-dimethylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-amino-3-hydroxy-4,4-dimethylpentanoic acid
• Synonyms: (2S,3R)-2-AMino-3-hydroxy-4,4-diMethylpentanoic acid

Database IDs

• CAS Number: 171866-72-1

CALCULATED PROPERTIES

• Acid pKa: 2.5238554
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2041705
• LogD (pH = 7.4): -2.214368
• Log P: -2.2042053
• Molar Refractivity: 39.8535 cm^3
• Polarizability: 16.328009 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%