(2R)-2-amino-4-methyl(3-13C)pentanoic acid

• ChemBase ID: 135210
• Molecular Formular: C6H13NO2
• Molecular Mass: 133.15898374
• Monoisotopic Mass: 133.09501839
• SMILES: CC(C)[13CH2][C@@H](C(=O)O)[15NH2]
• Canonical SMILES: [15NH2][C@H](C(=O)O)[13CH2]C(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/i3+1,7+1
• InChIKey: ROHFNLRQFUQHCH-QYXOTAGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-4-methyl(3-^1^3C)pentanoic acid
• IUPAC Traditional name: (2R)-2-amino-4-methyl(3-^1^3C)pentanoic acid
• Synonyms: L-Leucine-3-13C,15N; L-亮氨酸-3-13C,15N

Database IDs

• MDL Number: MFCD04118223
• PubChem SID: 162229485
• PubChem CID: 71309153

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

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 133.15 by atom % calculation
• Linear Formula: (CH3)2CH13CH2CH(15NH2)CO2H

DETAILS

Sigma Aldrich - 608173

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.