(2S)-2-acetamido-4-methylpentanoic acid

• ChemBase ID: 795679
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(=O)([C@H](CC(C)C)NC(=O)C)O
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)C)C
• InChI: InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
• InChIKey: WXNXCEHXYPACJF-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-4-methylpentanoic acid
• IUPAC Traditional name: N-acetyl-leu
• Synonyms: (S)-2-AcetaMido-4-Methylpentanoic acid; Acetylleucine; N-Acetyl-L-leucine

Database IDs

• CAS Number: 1188-21-2; 99-15-0

CALCULATED PROPERTIES

• Acid pKa: 4.2017617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8227732
• LogD (pH = 7.4): -2.5380116
• Log P: 0.49424544
• Molar Refractivity: 43.6147 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

• Purity: 97%; 98%