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

• ChemBase ID: 452257
• Molecular Formular: C13H18FN3O3
• Molecular Mass: 283.2987232
• Monoisotopic Mass: 283.13321967
• SMILES: [C@@H](NCC(=O)NCc1c(F)cccc1)(C(=O)N)[C@H](O)C
• Canonical SMILES: O=C(NCc1ccccc1F)CN[C@H](C(=O)N)[C@H](O)C
• InChI: InChI=1S/C13H18FN3O3/c1-8(18)12(13(15)20)17-7-11(19)16-6-9-4-2-3-5-10(9)14/h2-5,8,12,17-18H,6-7H2,1H3,(H2,15,20)(H,16,19)/t8-,12+/m1/s1
• InChIKey: ZMSDDGWQOSMBEM-PELKAZGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-[({[(2-fluorophenyl)methyl]carbamoyl}methyl)amino]-3-hydroxybutanamide
• IUPAC Traditional name: (2S,3R)-2-[({[(2-fluorophenyl)methyl]carbamoyl}methyl)amino]-3-hydroxybutanamide
• Synonyms: (2S,3R)-2-({2-[(2-fluorobenzyl)amino]-2-oxoethyl}amino)-3-hydroxybutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.202376
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.3757806
• LogD (pH = 7.4): -0.9820834
• Log P: -0.82151663
• Molar Refractivity: 70.6891 cm^3
• Polarizability: 27.529625 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: 4
• H Donor: 4
• Log P: -0.66
• LOG S: -2.02
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 7