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

• ChemBase ID: 102070
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: CCC(C)[C@@H](NC(=O)C)C(=O)O
• Canonical SMILES: CCC([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)/t5?,7-/m1/s1
• InChIKey: JDTWZSUNGHMMJM-NQPNHJOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-acetamido-3-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-acetamido-3-methylpentanoic acid
• Synonyms: N-ACETYL-D-(allo)-ISOLEUCINE

Database IDs

• CAS Number: 54831-20-8
• PubChem SID: 162088079
• PubChem CID: 21140535

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

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02100053

Crystalline