(2R,3R)-2-acetamido-3-methylpentanoic acid

• ChemBase ID: 119231
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: [C@@H](C(=O)O)(NC(=O)C)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@H](C(=O)O)NC(=O)C)C
• InChI: InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)
• InChIKey: JDTWZSUNGHMMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-acetamido-3-methylpentanoic acid
• IUPAC Traditional name: D-isoleucine, N-acetyl-
• Synonyms: (2R,3R)-2-acetamido-3-methylpentanoic acid

Database IDs

• PubChem SID: 162107430
• PubChem CID: 7036277

CALCULATED PROPERTIES

• Acid pKa: 4.1980667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7483202
• LogD (pH = 7.4): -2.4625745
• Log P: 0.57219917
• Molar Refractivity: 43.5377 cm^3
• Polarizability: 17.246698 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds