2-{[(tert-butoxy)carbonyl]amino}-5-phenylcyclohexane-1-carboxylic acid

• ChemBase ID: 811293
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: C1(C(CCC(C1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCC(CC1C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H25NO4/c1-18(2,3)23-17(22)19-15-10-9-13(11-14(15)16(20)21)12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: ZMDYTRKIHFPNFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-5-phenylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-5-phenylcyclohexane-1-carboxylic acid
• Synonyms: TRANS-2-TERT-BUTOXYCARBONYLAMINO-TRANS-5-PHENYL-CYCLOHEXANECARBOXYLIC ACID; CIS-2-TERT-BUTOXYCARBONYLAMINO-TRANS-5-PHENYL-CYCLOHEXANECARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.548696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4691737
• LogD (pH = 7.4): 0.6961879
• Log P: 3.465384
• Molar Refractivity: 86.5355 cm^3
• Polarizability: 34.121243 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%