(2S)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-2-(4-hydroxyphenyl)acetic acid

• ChemBase ID: 203604
• Molecular Formular: C21H19NO7
• Molecular Mass: 397.37806
• Monoisotopic Mass: 397.11615195
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)N[C@H](C(=O)O)c1ccc(cc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)N[C@@H](c1ccc(cc1)O)C(=O)O
• InChI: InChI=1S/C21H19NO7/c1-10-14-7-8-16(24)11(2)19(14)29-21(28)15(10)9-17(25)22-18(20(26)27)12-3-5-13(23)6-4-12/h3-8,18,23-24H,9H2,1-2H3,(H,22,25)(H,26,27)/t18-/m0/s1
• InChIKey: VLXWZXDKVGZGIS-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-2-(4-hydroxyphenyl)acetic acid
• IUPAC Traditional name: (S)-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido](4-hydroxyphenyl)acetic acid

Database IDs

• PubChem SID: 164259514
• PubChem CID: 6571294

CALCULATED PROPERTIES

• Acid pKa: 3.1859171
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.04868073
• LogD (pH = 7.4): -1.1731046
• Log P: 2.3400686
• Molar Refractivity: 102.6185 cm^3
• Polarizability: 39.270245 Å^3
• Polar Surface Area: 133.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds