trifluoroacetic acid methyl (2R)-2-[(1-aminocyclohexyl)formamido]-3-phenylpropanoate

• ChemBase ID: 184024
• Molecular Formular: C19H25F3N2O5
• Molecular Mass: 418.4074096
• Monoisotopic Mass: 418.17155657
• SMILES: C(C(=O)O)(F)(F)F.C(=O)(N[C@@H](C(=O)OC)Cc1ccccc1)C1(N)CCCCC1
• Canonical SMILES: OC(=O)C(F)(F)F.COC(=O)[C@H](NC(=O)C1(N)CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C17H24N2O3.C2HF3O2/c1-22-15(20)14(12-13-8-4-2-5-9-13)19-16(21)17(18)10-6-3-7-11-17;3-2(4,5)1(6)7/h2,4-5,8-9,14H,3,6-7,10-12,18H2,1H3,(H,19,21);(H,6,7)/t14-;/m1./s1
• InChIKey: GAAHSSPQVRRXKL-PFEQFJNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroacetic acid methyl (2R)-2-[(1-aminocyclohexyl)formamido]-3-phenylpropanoate
• IUPAC Traditional name: trifluoroacetic acid methyl (2R)-2-[(1-aminocyclohexyl)formamido]-3-phenylpropanoate

Database IDs

• PubChem SID: 164239934
• PubChem CID: 52993347

CALCULATED PROPERTIES

• Acid pKa: 12.434808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6819122
• LogD (pH = 7.4): 0.78511435
• Log P: 2.1456435
• Molar Refractivity: 83.7429 cm^3
• Polarizability: 33.35655 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CF3COOH
• Classification: Rare Derivatives of Natural Compounds