tert-butyl N-[(2S)-1-hydroxy-3-methylpentan-2-yl]carbamate

• ChemBase ID: 302577
• Molecular Formular: C11H23NO3
• Molecular Mass: 217.30522
• Monoisotopic Mass: 217.1677936
• SMILES: CCC(C)[C@@H](CO)NC(=O)OC(C)(C)C
• Canonical SMILES: OC[C@H](C(CC)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H23NO3/c1-6-8(2)9(7-13)12-10(14)15-11(3,4)5/h8-9,13H,6-7H2,1-5H3,(H,12,14)/t8?,9-/m1/s1
• InChIKey: BPLDQMXXYMKQPW-YGPZHTELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-hydroxy-3-methylpentan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-hydroxy-3-methylpentan-2-yl]carbamate
• Synonyms: N-Boc-(2S)-Amino-(3S)-methyl-1-pentanol; N-(tert-Butoxycarbonyl)-L-isoleucinol; N-Boc-L-isoleucinol; N-Boc-L-异亮氨醇

Database IDs

• CAS Number: 106946-74-1
• EC Number: 000-000-0
• MDL Number: MFCD00235929
• Beilstein Number: 3604099

CALCULATED PROPERTIES

• Acid pKa: 14.530839
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9251754
• LogD (pH = 7.4): 1.9251754
• Log P: 1.9251754
• Molar Refractivity: 59.0995 cm^3
• Polarizability: 23.525078 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121-126°C/0.6mm
• Refractive Index: 1.4530

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%