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

• ChemBase ID: 796825
• Molecular Formular: C21H38N2O4
• Molecular Mass: 382.53742
• Monoisotopic Mass: 382.28315771
• SMILES: C(=O)([C@@H](CC)NC(=O)OC(C)(C)C)ON(C1CCCCC1)C1CCCCC1
• Canonical SMILES: CC[C@H](C(=O)ON(C1CCCCC1)C1CCCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H38N2O4/c1-5-18(22-20(25)26-21(2,3)4)19(24)27-23(16-12-8-6-9-13-16)17-14-10-7-11-15-17/h16-18H,5-15H2,1-4H3,(H,22,25)/t18-/m1/s1
• InChIKey: WXHCQTIXBNMWSG-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27494-47-9

CALCULATED PROPERTIES

• Acid pKa: 13.775653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.807598
• LogD (pH = 7.4): 4.8257256
• Log P: 4.825962
• Molar Refractivity: 104.8885 cm^3
• Polarizability: 42.14963 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%