2-acetamido-4-methylpentanoic acid

• ChemBase ID: 102086
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: CC(C)CC(NC(=O)C)C(=O)O
• Canonical SMILES: CC(CC(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)
• InChIKey: WXNXCEHXYPACJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4-methylpentanoic acid
• IUPAC Traditional name: acetylleucine; L-leucine, N-acetyl-
• Synonyms: 2-acetamido-4-methylpentanoic acid; N-Acetyl-DL-leucine; N-ACETYL-DL-LEUCINE; Ac-DL-Leu-OH; N-乙酰基-DL-亮氨酸

Database IDs

• CAS Number: 99-15-0
• EC Number: 202-734-9
• MDL Number: MFCD00026498
• PubChem SID: 162088178; 24890490
• PubChem CID: 1995

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

Physical Property

• Melting Point: 159-161°C

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 98%; 99%

DETAILS

MP Biomedicals - 05210421

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100103

Crystalline