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

• ChemBase ID: 18145
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: [C@@H](NC(=O)C)(C(=O)O)CC(C)C
• 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: Ac-Leu-OH; (S)-2-Acetylamino-4-methyl-pentanoic acid; N-ACETYL-L-LEUCINE; N-Acetyl-L-leucine; N-乙酰-L-亮氨酸; N-乙酰基-L-亮氨酸

Database IDs

• CAS Number: 1188-21-2
• EC Number: 214-706-3
• MDL Number: MFCD00065131
• Beilstein Number: 1724849
• PubChem SID: 24867665; 160981452
• PubChem CID: 70912

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: 177-179°C; 187-190 °C(lit.)
• Optical Rotation: [α]25/D -23±3°, c = 2 in ethanol; -23 (c=5 in ethanol)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 是

Product Information

• Purity: 98%; 99%
• Grade: ReagentPlus®
• Linear Formula: (CH3)2CHCH2CH(NHCOCH3)CO2H

DETAILS

MP Biomedicals - 05206389

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 441511

Packaging
25 g in poly bottle
Legal Information
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