(4E)-2-{[(tert-butoxy)carbonyl]amino}-5-phenylpent-4-enoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 53457
• Molecular Formular: C28H44N2O4
• Molecular Mass: 472.65996
• Monoisotopic Mass: 472.3301079
• SMILES: C(=O)(NC(C(=O)O)C/C=C/c1ccccc1)OC(C)(C)C.N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)C(NC(=O)OC(C)(C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C16H21NO4.C12H23N/c1-16(2,3)21-15(20)17-13(14(18)19)11-7-10-12-8-5-4-6-9-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-10,13H,11H2,1-3H3,(H,17,20)(H,18,19);11-13H,1-10H2/b10-7+
• InChIKey: XFECITMZVLWAJB-HCUGZAAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-2-{[(tert-butoxy)carbonyl]amino}-5-phenylpent-4-enoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (4E)-2-[(tert-butoxycarbonyl)amino]-5-phenylpent-4-enoic acid; dicha
• Synonyms: (4E)-2-{[(tert-Butoxy)carbonyl]amino}-5-phenylpent -4-enoic acid; N-cyclohexylcyclohexanamine; (4E)-2-{[(tert-butoxy)carbonyl]amino}-5-phenylpent-4-enoic acid; N-cyclohexylcyclohexanamine

Database IDs

• MDL Number: MFCD06656859
• PubChem SID: 162058220
• PubChem CID: 51072052

CALCULATED PROPERTIES

• Acid pKa: 4.102776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7685342
• LogD (pH = 7.4): 0.082436
• Log P: 3.1796281
• Molar Refractivity: 80.3079 cm^3
• Polarizability: 30.997236 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%