(2S)-2-[(8-fluoroquinolin-2-yl)formamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 819907
• Molecular Formular: C21H16FN3O3
• Molecular Mass: 377.3684432
• Monoisotopic Mass: 377.11756961
• SMILES: n1c(C(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H16FN3O3/c22-15-6-3-4-12-8-9-17(24-19(12)15)20(26)25-18(21(27)28)10-13-11-23-16-7-2-1-5-14(13)16/h1-9,11,18,23H,10H2,(H,25,26)(H,27,28)/t18-/m0/s1
• InChIKey: BNBPNQDFIJASOU-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(8-fluoroquinolin-2-yl)formamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(8-fluoroquinolin-2-yl)formamido]-3-(1H-indol-3-yl)propanoic acid
• Synonyms: N-[(8-fluoro-2-quinolinyl)carbonyl]-L-tryptophan

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8750958
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9058958
• LogD (pH = 7.4): 0.3093249
• Log P: 3.535605
• Molar Refractivity: 100.0828 cm^3
• Polarizability: 40.26287 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.65
• LOG S: -5.32
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5