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

• ChemBase ID: 145040
• Molecular Formular: C11H23NO3
• Molecular Mass: 217.30522
• Monoisotopic Mass: 217.1677936
• SMILES: CC(C)(C)[C@@H](CO)NC(=O)OC(C)(C)C
• Canonical SMILES: OC[C@H](C(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H23NO3/c1-10(2,3)8(7-13)12-9(14)15-11(4,5)6/h8,13H,7H2,1-6H3,(H,12,14)/t8-/m1/s1
• InChIKey: AZHJHZWFJVBGIL-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate
• Synonyms: (S)-(-)-N-Boc-tert-leucinol; N-[(1S)-1-(Hydroxymethyl)-2,2-dimethylpropyl]carbamic Acid 1,1-Dimethylethyl Ester; N-Boc-L-tert-leucinol; N-Boc-(S)-(+)-tert-leucinol; (S)-(-)-N-Boc-叔亮氨醇

Database IDs

• CAS Number: 153645-26-2
• MDL Number: MFCD01861301
• PubChem SID: 162239250; 24879918
• PubChem CID: 10376058

CALCULATED PROPERTIES

• Acid pKa: 14.494308
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8586076
• LogD (pH = 7.4): 1.8586075
• Log P: 1.8586076
• Molar Refractivity: 58.8966 cm^3
• Polarizability: 23.525078 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%
• Linear Formula: (CH3)3CCH(CH2OH)NHCO2C(CH3)3

DETAILS

Sigma Aldrich - 561169

Packaging
1, 5 g in glass bottle

REFERENCES

• Ohno, H., et al.: Chem. Pharm. Bull., 52, 111 (2004)
• Arasappan, A., et al.: J. Med. Chem., 52, 2806 (2004)