(2S)-2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid

• ChemBase ID: 205016
• Molecular Formular: C20H16ClNO6
• Molecular Mass: 401.79714
• Monoisotopic Mass: 401.06661492
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H16ClNO6/c1-10-12-7-14(21)15(23)9-16(12)28-20(27)13(10)8-17(24)22-18(19(25)26)11-5-3-2-4-6-11/h2-7,9,18,23H,8H2,1H3,(H,22,24)(H,25,26)/t18-/m0/s1
• InChIKey: BJEDTZOFRGHDDK-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid
• IUPAC Traditional name: (S)-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164260926
• PubChem CID: 6571966

CALCULATED PROPERTIES

• Acid pKa: 3.2507784
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.42901582
• LogD (pH = 7.4): -1.8686355
• Log P: 2.7342572
• Molar Refractivity: 100.4012 cm^3
• Polarizability: 38.803394 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds