(2S)-2-amino-N-cyclohexyl-3-phenylpropanamide; trifluoroacetic acid

• ChemBase ID: 165215
• Molecular Formular: C17H23F3N2O3
• Molecular Mass: 360.3713296
• Monoisotopic Mass: 360.16607727
• SMILES: C1(NC(=O)[C@H](Cc2ccccc2)N)CCCCC1.C(F)(F)(F)C(=O)O
• Canonical SMILES: OC(=O)C(F)(F)F.N[C@H](C(=O)NC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C15H22N2O.C2HF3O2/c16-14(11-12-7-3-1-4-8-12)15(18)17-13-9-5-2-6-10-13;3-2(4,5)1(6)7/h1,3-4,7-8,13-14H,2,5-6,9-11,16H2,(H,17,18);(H,6,7)/t14-;/m0./s1
• InChIKey: SPSXVWTYDBWKPK-UQKRIMTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-cyclohexyl-3-phenylpropanamide; trifluoroacetic acid
• IUPAC Traditional name: (2S)-2-amino-N-cyclohexyl-3-phenylpropanamide; trifluoroacetic acid
• Synonyms: (S)-α-Amino-N-cyclohexylbenzenepropanamide Mono(trifluoroacetate); (αS)-α-Amino-N-cyclohexylbenzenepropanamide 2,2,2-Trifluoroacetate; N-Cyclohexyl-L-phenylalaninamide Mono(trifluoroacetate)

Database IDs

• CAS Number: 200274-80-2
• PubChem SID: 162259348
• PubChem CID: 71315085

CALCULATED PROPERTIES

• Acid pKa: 15.777335
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.10319686
• LogD (pH = 7.4): 1.5905844
• Log P: 2.293619
• Molar Refractivity: 72.8494 cm^3
• Polarizability: 28.918991 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid