dicyclohexylamino (2S)-2-{[(tert-butoxy)carbonyl]amino}pent-4-enoate

• ChemBase ID: 797331
• Molecular Formular: C22H38N2O4
• Molecular Mass: 394.54812
• Monoisotopic Mass: 394.28315771
• SMILES: C(=O)([C@H](CC=C)NC(=O)OC(C)(C)C)ON(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C=CC[C@@H](C(=O)ON(C1CCCCC1)C1CCCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H38N2O4/c1-5-12-19(23-21(26)27-22(2,3)4)20(25)28-24(17-13-8-6-9-14-17)18-15-10-7-11-16-18/h5,17-19H,1,6-16H2,2-4H3,(H,23,26)/t19-/m0/s1
• InChIKey: MXHGVVFVMKHTRR-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dicyclohexylamino (2S)-2-{[(tert-butoxy)carbonyl]amino}pent-4-enoate
• IUPAC Traditional name: dicyclohexylamino (2S)-2-[(tert-butoxycarbonyl)amino]pent-4-enoate
• Synonyms: DicyclohexylaMine (S)-2-((tert-butoxycarbonyl)aMino)pent-4-enoate

Database IDs

• CAS Number: 143979-15-1

CALCULATED PROPERTIES

• Acid pKa: 13.750092
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9482102
• LogD (pH = 7.4): 4.9663067
• Log P: 4.9665427
• Molar Refractivity: 109.5336 cm^3
• Polarizability: 43.7454 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%