(2S)-2-amino-2,3-dimethylbutanoic acid

• ChemBase ID: 141494
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: CC(C)C(C)(C(=O)O)N
• Canonical SMILES: CC(C(C(=O)O)(N)C)C
• InChI: InChI=1S/C6H13NO2/c1-4(2)6(3,7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t6-/m0/s1
• InChIKey: GPYTYOMSQHBYTK-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2,3-dimethylbutanoic acid
• IUPAC Traditional name: (2S)-2-amino-2,3-dimethylbutanoic acid
• Synonyms: α-Me-Val-OH; α-Methyl-L-valine; (S)-(-)-α-Methylvaline; (2S)-2-AMino-2,3-diMethylbutanoic acid; α-甲基-L-缬氨酸; (S)-(-)-α-甲基缬氨酸

Database IDs

• CAS Number: 53940-83-3
• MDL Number: MFCD01318764
• PubChem SID: 162235728
• PubChem CID: 7408715

CALCULATED PROPERTIES

• Acid pKa: 2.755783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5211192
• LogD (pH = 7.4): -1.521942
• Log P: -1.5207158
• Molar Refractivity: 34.2062 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -3.5±0.5°, c = 1% in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.5% (TLC); 97%; 99%
• Impurities: ≤0.2% water
• Empirical Formula (Hill Notation): C6H13NO2

DETAILS

Sigma Aldrich - 690465

Packaging
500 mg in glass bottle