(2S)-2-amino-4-methyl(2-13C)pentanoic acid

• ChemBase ID: 138919
• Molecular Formular: C6H13NO2
• Molecular Mass: 132.16557484
• Monoisotopic Mass: 132.0979835
• SMILES: CC(C)C[13C@@H](C(=O)O)N
• Canonical SMILES: N[13C@H](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)/t5-/m0/s1/i5+1
• InChIKey: ROHFNLRQFUQHCH-IJPZVAHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-methyl(2-^1^3C)pentanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-methyl(2-^1^3C)pentanoic acid
• Synonyms: L-Leucine-2-13C; L-亮氨酸-2-13C

Database IDs

• CAS Number: 201612-66-0
• MDL Number: MFCD00144627
• PubChem SID: 24872214; 162233170
• PubChem CID: 16213342

CALCULATED PROPERTIES

• 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
• Acid pKa: 2.787709
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Optical Rotation: [α]25/D +14.5°, c = 2 in 5 M HCl
• Mass Shift: M+1

Safety Information

• German water hazard class: 1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 132.17 by atom % calculation
• Linear Formula: (CH3)2CHCH213CH(NH2)CO2H

DETAILS

Sigma Aldrich - 486817

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.