benzyl N-[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamate

• ChemBase ID: 144714
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: CC(C)C[C@H](CO)NC(=O)OCc1ccccc1
• Canonical SMILES: OC[C@H](NC(=O)OCc1ccccc1)CC(C)C
• InChI: InChI=1S/C14H21NO3/c1-11(2)8-13(9-16)15-14(17)18-10-12-6-4-3-5-7-12/h3-7,11,13,16H,8-10H2,1-2H3,(H,15,17)/t13-/m1/s1
• InChIKey: YGARWTHXCINBQM-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamate
• Synonyms: N-Benzyloxycarbonyl-D-leucinol; N-Z-D-Leucinol; N-苄氧羰基-D-亮氨醇; N-Z-D-亮氨醇

Database IDs

• CAS Number: 166735-51-9
• MDL Number: MFCD03427144
• PubChem SID: 162238926; 24879389
• PubChem CID: 16217129

CALCULATED PROPERTIES

• Acid pKa: 14.407919
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5177352
• LogD (pH = 7.4): 2.517735
• Log P: 2.5177352
• Molar Refractivity: 69.9835 cm^3
• Polarizability: 27.576485 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-34 °C(lit.)
• Optical Rotation: [α]20/D +27°, c = 1% in chloroform

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: (CH3)2CHCH2CH(CH2OH)NHCO2CH2C6H5

DETAILS

Sigma Aldrich - 554294

Packaging
1, 5 g in glass bottle