methyl (2S)-2-amino-3,3-dimethylbutanoate

• ChemBase ID: 41395
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)([C@H](C(C)(C)C)N)OC
• Canonical SMILES: COC(=O)[C@H](C(C)(C)C)N
• InChI: InChI=1S/C7H15NO2/c1-7(2,3)5(8)6(9)10-4/h5H,8H2,1-4H3/t5-/m1/s1
• InChIKey: WCYLIGGIKNKWQX-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3,3-dimethylbutanoate
• IUPAC Traditional name: methyl (2S)-2-amino-3,3-dimethylbutanoate
• Synonyms: Methyl (2S)-2-amino-3,3-dimethylbutanoate

Database IDs

• CAS Number: 63038-26-6
• MDL Number: MFCD00137409
• PubChem SID: 162046158
• PubChem CID: 11309583

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.85978395
• LogD (pH = 7.4): 0.6190016
• Log P: 0.8326788
• Molar Refractivity: 38.6601 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 0.888

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%