2-{[(tert-butoxy)carbonyl]amino}-3-(furan-2-yl)propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 51148
• Molecular Formular: C24H40N2O5
• Molecular Mass: 436.5848
• Monoisotopic Mass: 436.29372239
• SMILES: C(=O)(NC(C(=O)O)Cc1occc1)OC(C)(C)C.N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)NC(C(=O)O)Cc1ccco1
• InChI: InChI=1S/C12H17NO5.C12H23N/c1-12(2,3)18-11(16)13-9(10(14)15)7-8-5-4-6-17-8;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15);11-13H,1-10H2
• InChIKey: QYEOQPFAYJEDFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-(furan-2-yl)propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-(furan-2-yl)propanoic acid; dicha
• Synonyms: BOC-3-(2-furyl)-DL-alanine dicyclohexylamine salt; BOC-DL-2-furylalanine

Database IDs

• MDL Number: MFCD06656855; MFCD02094012
• PubChem SID: 162055911
• PubChem CID: 50853300

CALCULATED PROPERTIES

• Acid pKa: 4.029933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.07950784
• LogD (pH = 7.4): -1.7403927
• Log P: 1.4012576
• Molar Refractivity: 62.4906 cm^3
• Polarizability: 24.4587 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%