benzyl 5-{[(tert-butoxy)carbonyl]amino}pentanoate

• ChemBase ID: 248746
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: C(=O)(OC(C)(C)C)NCCCCC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)CCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-12-8-7-11-15(19)21-13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3,(H,18,20)
• InChIKey: OPIRUKYFTHVMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 5-{[(tert-butoxy)carbonyl]amino}pentanoate
• IUPAC Traditional name: benzyl 5-[(tert-butoxycarbonyl)amino]pentanoate
• Synonyms: benzyl 5-{[(tert-butoxy)carbonyl]amino}pentanoate

Database IDs

• PubChem SID: 164304656
• PubChem CID: 21191619

CALCULATED PROPERTIES

• Acid pKa: 15.594276
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1852317
• LogD (pH = 7.4): 3.1852317
• Log P: 3.1852317
• Molar Refractivity: 84.3135 cm^3
• Polarizability: 33.25286 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.403

Product Information

• Purity: 95%