(2S)-2-amino-4-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanamide

• ChemBase ID: 442880
• Molecular Formular: C17H18F3N3O3
• Molecular Mass: 369.3383296
• Monoisotopic Mass: 369.13002611
• SMILES: C(c1cc(Oc2c(CNC(=O)[C@@H](N)CCO)cccn2)ccc1)(F)(F)F
• Canonical SMILES: OCC[C@@H](C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)N
• InChI: InChI=1S/C17H18F3N3O3/c18-17(19,20)12-4-1-5-13(9-12)26-16-11(3-2-7-22-16)10-23-15(25)14(21)6-8-24/h1-5,7,9,14,24H,6,8,10,21H2,(H,23,25)/t14-/m0/s1
• InChIKey: VOYRNWVPHRHMSX-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanamide
• IUPAC Traditional name: (2S)-2-amino-4-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanamide
• Synonyms: N~1~-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-L-homoserinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.216556
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.113772
• LogD (pH = 7.4): 0.57644135
• Log P: 1.3304658
• Molar Refractivity: 88.609 cm^3
• Polarizability: 33.46393 Å^3
• Polar Surface Area: 97.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.09
• LOG S: -3.28
• Polar Surface Area: 97.47 Å^2
• Rotatable Bonds: 7