(2S)-2-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 161749
• Molecular Formular: C28H44N2O6
• Molecular Mass: 504.65876
• Monoisotopic Mass: 504.31993714
• SMILES: O(C(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(C)(C)C.N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(N[C@H](C(=O)O)CC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C16H21NO6.C12H23N/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20);11-13H,1-10H2/t12-;/m0./s1
• InChIKey: JEGXFHMMFLKBBW-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanoic acid; dicha
• Synonyms: N-Carbobenzoxy-L-aspartic Acid β-tert-Butyl Ester Dicyclohexylamine Salt; N-Benzyloxycarbonyl-L-aspartic Acid β-tert-Butyl Ester Dicyclohexylamine Salt

Database IDs

• CAS Number: 23632-70-4
• PubChem SID: 162255884
• PubChem CID: 52974253

CALCULATED PROPERTIES

• Acid pKa: 3.7578614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3990387
• LogD (pH = 7.4): -1.1392872
• Log P: 2.1419413
• Molar Refractivity: 80.7874 cm^3
• Polarizability: 32.00654 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 111-113°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B286095

Protected amino acid.