tert-butyl (2S)-2-amino-3-methylbutanoate hydrochloride

• ChemBase ID: 796473
• Molecular Formular: C9H20ClNO2
• Molecular Mass: 209.7136
• Monoisotopic Mass: 209.11825657
• SMILES: Cl.C(=O)([C@H](C(C)C)N)OC(C)(C)C
• Canonical SMILES: CC([C@@H](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/t7-;/m0./s1
• InChIKey: AUIVQIHTTVPKFS-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-amino-3-methylbutanoate hydrochloride
• IUPAC Traditional name: tert-butyl (2S)-2-amino-3-methylbutanoate hydrochloride
• Synonyms: (S)-tert-Butyl 2-aMino-3-Methylbutanoate hydrochloride

Database IDs

• CAS Number: 13518-40-6

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

Product Information

• Purity: 97%