2-amino-3-methylbutanoic acid

• ChemBase ID: 138858
• Molecular Formular: C5H11NO2
• Molecular Mass: 118.1397489
• Monoisotopic Mass: 118.07601349
• SMILES: CC(C)C(C(=O)O)[15NH2]
• Canonical SMILES: [15NH2]C(C(=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)/i6+1
• InChIKey: KZSNJWFQEVHDMF-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methylbutanoic acid
• IUPAC Traditional name: valin
• Synonyms: DL-Valine-15N; DL-缬氨酸-15N

Database IDs

• CAS Number: 71261-62-6
• MDL Number: MFCD00084247
• PubChem SID: 24872456; 162233109
• PubChem CID: 11815847

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 °C (subl.)(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 118.14 by atom % calculation
• Linear Formula: (CH3)2CHCH(15NH2)CO2H

DETAILS

Sigma Aldrich - 489115

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.