(2R)-2-amino-4-methyl(1-13C)pentanoic acid

• ChemBase ID: 138914
• Molecular Formular: C6H13NO2
• Molecular Mass: 132.16557484
• Monoisotopic Mass: 132.0979835
• SMILES: CC(C)C[C@H]([13C](=O)O)N
• Canonical SMILES: N[C@@H]([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)/t5-/m1/s1/i6+1
• InChIKey: ROHFNLRQFUQHCH-BZNBBFKTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82152-60-1
• MDL Number: MFCD01075523
• PubChem SID: 162233165; 24872742
• PubChem CID: 16057700

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+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 132.17 by atom % calculation
• Linear Formula: (CH3)2CHCH2CH(NH2)13CO2H

DETAILS

Sigma Aldrich - 492361

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.