(2S)-2-[2-(2,4-difluorophenoxy)acetamido]-2-(2,3-difluorophenyl)acetic acid

• ChemBase ID: 829414
• Molecular Formular: C16H11F4NO4
• Molecular Mass: 357.2564528
• Monoisotopic Mass: 357.06242072
• SMILES: c1([C@@H](C(=O)O)NC(=O)COc2c(cc(cc2)F)F)c(c(F)ccc1)F
• Canonical SMILES: O=C(N[C@@H](c1cccc(c1F)F)C(=O)O)COc1ccc(cc1F)F
• InChI: InChI=1S/C16H11F4NO4/c17-8-4-5-12(11(19)6-8)25-7-13(22)21-15(16(23)24)9-2-1-3-10(18)14(9)20/h1-6,15H,7H2,(H,21,22)(H,23,24)/t15-/m0/s1
• InChIKey: JKNSBMLAGFCQJG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2,4-difluorophenoxy)acetamido]-2-(2,3-difluorophenyl)acetic acid
• IUPAC Traditional name: (S)-[2-(2,4-difluorophenoxy)acetamido](2,3-difluorophenyl)acetic acid
• Synonyms: (2S)-{[(2,4-difluorophenoxy)acetyl]amino}(2,3-difluorophenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9638877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20012271
• LogD (pH = 7.4): -0.7852907
• Log P: 2.6955118
• Molar Refractivity: 76.6328 cm^3
• Polarizability: 28.851597 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.52
• LOG S: -4.81
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6