(2S,3R)-2-[(3-{[(4-fluorophenyl)methyl]amino}phenyl)formamido]-3-hydroxybutanamide

• ChemBase ID: 790808
• Molecular Formular: C18H20FN3O3
• Molecular Mass: 345.3681032
• Monoisotopic Mass: 345.14886974
• SMILES: N([C@H](C(=O)N)[C@H](O)C)C(=O)c1cc(NCc2ccc(F)cc2)ccc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)c1cccc(c1)NCc1ccc(cc1)F)O
• InChI: InChI=1S/C18H20FN3O3/c1-11(23)16(17(20)24)22-18(25)13-3-2-4-15(9-13)21-10-12-5-7-14(19)8-6-12/h2-9,11,16,21,23H,10H2,1H3,(H2,20,24)(H,22,25)/t11-,16+/m1/s1
• InChIKey: FCUTVUYGQRNOKC-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-[(3-{[(4-fluorophenyl)methyl]amino}phenyl)formamido]-3-hydroxybutanamide
• IUPAC Traditional name: (2S,3R)-2-[(3-{[(4-fluorophenyl)methyl]amino}phenyl)formamido]-3-hydroxybutanamide
• Synonyms: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-3-[(4-fluorobenzyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386125
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.9951537
• LogD (pH = 7.4): 0.9969622
• Log P: 0.9969854
• Molar Refractivity: 93.4191 cm^3
• Polarizability: 34.63598 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 0.73
• LOG S: -2.34
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 7