dicyclohexylamino (2R)-2-{[(benzyloxy)carbonyl]amino}-4-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase ID: 796380
• Molecular Formular: C29H45N3O6
• Molecular Mass: 531.6841
• Monoisotopic Mass: 531.33083618
• SMILES: C(=O)([C@@H](CCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)ON(C1CCCCC1)C1CCCCC1
• Canonical SMILES: O=C(N[C@@H](C(=O)ON(C1CCCCC1)C1CCCCC1)CCNC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C29H45N3O6/c1-29(2,3)37-27(34)30-20-19-25(31-28(35)36-21-22-13-7-4-8-14-22)26(33)38-32(23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4,7-8,13-14,23-25H,5-6,9-12,15-21H2,1-3H3,(H,30,34)(H,31,35)/t25-/m1/s1
• InChIKey: AQSDDLZTFWPMRV-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dicyclohexylamino (2R)-2-{[(benzyloxy)carbonyl]amino}-4-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC Traditional name: dicyclohexylamino (2R)-2-{[(benzyloxy)carbonyl]amino}-4-[(tert-butoxycarbonyl)amino]butanoate
• Synonyms: DicyclohexylaMine (R)-2-(((benzyloxy)carbonyl)aMino)-4-((tert-butoxycarbonyl)aMino)butanoate

Database IDs

• CAS Number: 214852-61-6

CALCULATED PROPERTIES

• Acid pKa: 13.569072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.35386
• LogD (pH = 7.4): 5.371982
• Log P: 5.3722186
• Molar Refractivity: 144.1111 cm^3
• Polarizability: 57.336456 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%