(2S)-2-amino-3-(13C)methyl(1,2,3,4-13C4)butanoic acid

• ChemBase ID: 135852
• Molecular Formular: C5H11NO2
• Molecular Mass: 123.10302309
• Monoisotopic Mass: 123.09278768
• SMILES: [13CH3][13CH]([13CH3])[13C@@H]([13C](=O)O)[15NH2]
• Canonical SMILES: [15NH2][13C@H]([13C](=O)O)[13CH]([13CH3])[13CH3]
• InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: KZSNJWFQEVHDMF-XAFSXMPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(^1^3C)methyl(1,2,3,4-^1^3C₄)butanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(^1^3C)methyl(1,2,3,4-^1^3C₄)butanoic acid
• Synonyms: L-Valine-ul-13C,15N; L-Valine-13C5,15N; SILAC Amino Acid; L-缬氨酸-13C5,15N

Database IDs

• CAS Number: 202407-30-5
• MDL Number: MFCD00144708
• PubChem SID: 162230123; 24881775
• PubChem CID: 12164856

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]25/D +26.6°, c = 1 in 5 M HCl
• Mass Shift: M+6

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99% chiral purity basis
• Isotopic Purity: 98 atom % 13C; 98 atom % 15N
• Mol. Weight: mol wt 123.10 by atom % calculation
• Linear Formula: (13CH3)213CH13CH(15NH2)13CO2H

DETAILS

Sigma Aldrich - 600148

Packaging
1 g in glass bottle
250 mg 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.

Sigma Aldrich - 658197

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.