2-amino-4-methyl(1,2-13C2)pentanoic acid

• ChemBase ID: 135183
• Molecular Formular: C6H13NO2
• Molecular Mass: 133.15822968
• Monoisotopic Mass: 133.10133834
• SMILES: CC(C)C[13CH]([13C](=O)O)N
• Canonical SMILES: N[13CH]([13C](=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)/i5+1,6+1
• InChIKey: ROHFNLRQFUQHCH-MPOCSFTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl(1,2-^1^3C₂)pentanoic acid
• IUPAC Traditional name: 2-amino-4-methyl(1,2-^1^3C₂)pentanoic acid
• Synonyms: DL-Leucine-1,2-13C2; DL-亮氨酸-1,2-13C2

Database IDs

• CAS Number: 87994-88-5
• MDL Number: MFCD00084000
• PubChem SID: 162229458
• PubChem CID: 71309136

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+2

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 133.16 by atom % calculation
• Linear Formula: (CH3)2CHCH213CH(NH2)13CO2H

DETAILS

Sigma Aldrich - 589225

Packaging
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.