(2S)-2-amino-4,4-dimethylpentanoic acid

• ChemBase ID: 133910
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: CC(C)(C)C[C@@H](C(=O)O)N
• Canonical SMILES: N[C@H](C(=O)O)CC(C)(C)C
• InChI: InChI=1S/C7H15NO2/c1-7(2,3)4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m0/s1
• InChIKey: LPBSHGLDBQBSPI-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4,4-dimethylpentanoic acid
• IUPAC Traditional name: (2S)-2-amino-4,4-dimethylpentanoic acid
• Synonyms: L-α-Neopentylglycine; γ-Methyl-L-leucine; (S)-2-Amino-4,4-dimethylpentanoic acid; L-γ-Methylleucine; γ-甲基-L-亮氨酸; (S)-2-氨基-4,4-二甲基戊酸; L-γ-甲基亮氨酸; L-α-新戊基甘氨酸

Database IDs

• CAS Number: 57224-50-7
• MDL Number: MFCD00066079
• PubChem SID: 24886574; 162228187
• PubChem CID: 194032

CALCULATED PROPERTIES

• Acid pKa: 2.845632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2863789
• LogD (pH = 7.4): -1.2887183
• Log P: -1.2859194
• Molar Refractivity: 38.646 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C7H15NO2

DETAILS

Sigma Aldrich - 73489

Packaging
1 g in poly bottle