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

• ChemBase ID: 458144
• Molecular Formular: C12H15ClFN3O3
• Molecular Mass: 303.7172032
• Monoisotopic Mass: 303.07859726
• SMILES: [C@@H](NCC(=O)Nc1c(cc(cc1)Cl)F)(C(=O)N)[C@H](O)C
• Canonical SMILES: O=C(Nc1ccc(cc1F)Cl)CN[C@H](C(=O)N)[C@H](O)C
• InChI: InChI=1S/C12H15ClFN3O3/c1-6(18)11(12(15)20)16-5-10(19)17-9-3-2-7(13)4-8(9)14/h2-4,6,11,16,18H,5H2,1H3,(H2,15,20)(H,17,19)/t6-,11+/m1/s1
• InChIKey: LLNKTUZQFISKBF-KBUNVGBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-({[(4-chloro-2-fluorophenyl)carbamoyl]methyl}amino)-3-hydroxybutanamide
• IUPAC Traditional name: (2S,3R)-2-({[(4-chloro-2-fluorophenyl)carbamoyl]methyl}amino)-3-hydroxybutanamide
• Synonyms: (2S,3R)-2-({2-[(4-chloro-2-fluorophenyl)amino]-2-oxoethyl}amino)-3-hydroxybutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.546724
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.107336
• LogD (pH = 7.4): 0.003404178
• Log P: 0.07562334
• Molar Refractivity: 72.4397 cm^3
• Polarizability: 27.64887 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.22
• LOG S: -2.54
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6