tert-butyl N-[(2R)-6-{[(benzyloxy)carbonyl]amino}-1-hydroxyhexan-2-yl]carbamate

• ChemBase ID: 294875
• Molecular Formular: C19H30N2O5
• Molecular Mass: 366.4519
• Monoisotopic Mass: 366.21547207
• SMILES: O=C(OCc1ccccc1)NCCCC[C@@H](NC(=O)OC(C)(C)C)CO
• Canonical SMILES: OC[C@H](NC(=O)OC(C)(C)C)CCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C19H30N2O5/c1-19(2,3)26-18(24)21-16(13-22)11-7-8-12-20-17(23)25-14-15-9-5-4-6-10-15/h4-6,9-10,16,22H,7-8,11-14H2,1-3H3,(H,20,23)(H,21,24)/t16-/m1/s1
• InChIKey: MLAPMZGXJGUYNO-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2R)-6-{[(benzyloxy)carbonyl]amino}-1-hydroxyhexan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2R)-6-{[(benzyloxy)carbonyl]amino}-1-hydroxyhexan-2-yl]carbamate
• Synonyms: (R)-Benzyl tert-butyl (6-hydroxyhexane-1,5-diyl)dicarbamate

Database IDs

• CAS Number: 252940-35-5
• PubChem SID: 180680406
• PubChem CID: 27281769

CALCULATED PROPERTIES

• Acid pKa: 14.1871195
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6238217
• LogD (pH = 7.4): 2.6238217
• Log P: 2.6238217
• Molar Refractivity: 98.4951 cm^3
• Polarizability: 38.714367 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%