(2S)-3-(4-hydroxyphenyl)-2-[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]propanoic acid

• ChemBase ID: 368611
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H19NO6/c1-11-15-8-7-14(26-2)10-17(15)27-18(11)19(23)21-16(20(24)25)9-12-3-5-13(22)6-4-12/h3-8,10,16,22H,9H2,1-2H3,(H,21,23)(H,24,25)/t16-/m0/s1
• InChIKey: AVCORLRRATWRAD-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]propanoic acid
• Synonyms: N-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-L-tyrosine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.918487
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2940222
• LogD (pH = 7.4): -0.32537597
• Log P: 2.8819454
• Molar Refractivity: 97.4345 cm^3
• Polarizability: 38.08216 Å^3
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.76
• LOG S: -3.67
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 6