(2S)-2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)-3-methylbutanoic acid

• ChemBase ID: 205473
• Molecular Formular: C23H23NO7
• Molecular Mass: 425.43122
• Monoisotopic Mass: 425.14745208
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N[C@H](C(=O)O)C(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C23H23NO7/c1-13(2)22(23(27)28)24-20(25)12-30-16-8-9-17-18(11-21(26)31-19(17)10-16)14-4-6-15(29-3)7-5-14/h4-11,13,22H,12H2,1-3H3,(H,24,25)(H,27,28)/t22-/m0/s1
• InChIKey: KYTFQQBXLHFMBW-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}acetamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164261383
• PubChem CID: 1773402

CALCULATED PROPERTIES

• Acid pKa: 3.3153453
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.56189245
• LogD (pH = 7.4): -0.69263196
• Log P: 2.7301753
• Molar Refractivity: 120.4053 cm^3
• Polarizability: 43.138805 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds