(1s,4s)-1-{[(tert-butoxy)carbonyl]amino}-4-phenylcyclohexane-1-carboxylic acid

• ChemBase ID: 83919
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: N([C@]1(C(=O)O)CC[C@H](c2ccccc2)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@]1(CC[C@H](CC1)c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-18(15(20)21)11-9-14(10-12-18)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,22)(H,20,21)/t14-,18+
• InChIKey: MCJLMTMOGBGTAS-UJKQEGAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-1-{[(tert-butoxy)carbonyl]amino}-4-phenylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1s,4s)-1-[(tert-butoxycarbonyl)amino]-4-phenylcyclohexane-1-carboxylic acid
• Synonyms: cis-1-Amino-4-phenylcyclohexanecarboxylic acid, N-BOC protected

Database IDs

• MDL Number: MFCD09264202
• PubChem SID: 162071035
• PubChem CID: 44118852

CALCULATED PROPERTIES

• Acid pKa: 4.1250544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4030082
• LogD (pH = 7.4): 0.70983994
• Log P: 3.7928627
• Molar Refractivity: 86.574 cm^3
• Polarizability: 34.046577 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant