(2S)-2-amino-3-methyl(1-13C)butanoic acid

• ChemBase ID: 136071
• Molecular Formular: C5H11NO2
• Molecular Mass: 118.13899484
• Monoisotopic Mass: 118.08233344
• SMILES: CC(C)[C@@H]([13C](=O)O)N
• Canonical SMILES: N[C@H]([13C](=O)O)C(C)C
• InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i5+1
• InChIKey: KZSNJWFQEVHDMF-TXZHAAMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-methyl(1-^1^3C)butanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-methyl(1-^1^3C)butanoic acid
• Synonyms: L-Valine-1-13C; L-缬氨酸-1-13C

Database IDs

• CAS Number: 81201-85-6
• MDL Number: MFCD00084098
• PubChem SID: 24872532; 162230342
• PubChem CID: 11051625

CALCULATED PROPERTIES

• Acid pKa: 2.7172735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9534721
• LogD (pH = 7.4): -1.9554411
• Log P: -1.9531364
• Molar Refractivity: 29.4929 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295-300 °C (subl.)(lit.)
• Optical Rotation: [α]20/D +27.5°, c = 8 in 6 M HCl
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Suitability: S & P tested
• Mol. Weight: mol wt 118.14 by atom % calculation
• Linear Formula: (CH3)2CHCH(NH2)13CO2H

DETAILS

Sigma Aldrich - 660906

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.

Sigma Aldrich - 490164

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.