ethyl (2S)-2-amino-2-methylbutanoate

• ChemBase ID: 812396
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)([C@@](CC)(C)N)OCC
• Canonical SMILES: CCOC(=O)[C@](CC)(N)C
• InChI: InChI=1S/C7H15NO2/c1-4-7(3,8)6(9)10-5-2/h4-5,8H2,1-3H3/t7-/m0/s1
• InChIKey: YZZNKFDTPRWHHB-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-2-methylbutanoate
• IUPAC Traditional name: ethyl (2S)-2-amino-2-methylbutanoate
• Synonyms: ETHYL (S)-2-AMINO-2-METHYLBUTYRATE

Database IDs

• CAS Number: 13893-46-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2294816
• LogD (pH = 7.4): 0.42954773
• Log P: 0.87927896
• Molar Refractivity: 39.2523 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%