tert-butyl 2-amino-3-methylbutanoate hydrochloride

• ChemBase ID: 271195
• Molecular Formular: C9H20ClNO2
• Molecular Mass: 209.7136
• Monoisotopic Mass: 209.11825657
• SMILES: C(=O)(OC(C)(C)C)C(N)C(C)C.Cl
• Canonical SMILES: CC(C(C(=O)OC(C)(C)C)N)C.Cl
• InChI: InChI=1S/C9H19NO2.ClH/c1-6(2)7(10)8(11)12-9(3,4)5;/h6-7H,10H2,1-5H3;1H
• InChIKey: AUIVQIHTTVPKFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-amino-3-methylbutanoate hydrochloride
• IUPAC Traditional name: tert-butyl 2-amino-3-methylbutanoate hydrochloride
• Synonyms: tert-butyl 2-amino-3-methylbutanoate hydrochloride

Database IDs

• MDL Number: MFCD03939779
• PubChem SID: 164327105
• PubChem CID: 12490701

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43663308
• LogD (pH = 7.4): 1.1677066
• Log P: 1.5086377
• Molar Refractivity: 48.0676 cm^3
• Polarizability: 19.596916 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.166

Product Information

• Purity: 95%