2-amino-4-methylpentanoic acid

• ChemBase ID: 151397
• Molecular Formular: C6H13NO2
• Molecular Mass: 132.1663289
• Monoisotopic Mass: 132.09166355
• SMILES: CC(C)CC(C(=O)O)[15NH2]
• Canonical SMILES: [15NH2]C(C(=O)O)CC(C)C
• InChI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/i7+1
• InChIKey: ROHFNLRQFUQHCH-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methylpentanoic acid
• IUPAC Traditional name: leucine
• Synonyms: DL-Leucine-15N; DL-亮氨酸-15N

Database IDs

• CAS Number: 81387-51-1
• MDL Number: MFCD00084221
• PubChem SID: 24872444; 162245551
• PubChem CID: 10176157

CALCULATED PROPERTIES

• Acid pKa: 2.787709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.58655
• LogD (pH = 7.4): -1.5889318
• Log P: -1.5861572
• Molar Refractivity: 34.1709 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293-296 °C (subl.)(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 132.16 by atom % calculation
• Linear Formula: (CH3)2CHCH2CH(15NH2)CO2H

DETAILS

Sigma Aldrich - 488992

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.