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

• ChemBase ID: 203429
• Molecular Formular: C20H17NO7
• Molecular Mass: 383.35148
• Monoisotopic Mass: 383.10050189
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N[C@H](C(=O)O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C20H17NO7/c1-10-14-7-6-13(23)8-16(14)28-20(27)15(10)9-17(24)21-18(19(25)26)11-2-4-12(22)5-3-11/h2-8,18,22-23H,9H2,1H3,(H,21,24)(H,25,26)/t18-/m0/s1
• InChIKey: UYUSSEBPUOEDQQ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259339
• PubChem CID: 6571190

CALCULATED PROPERTIES

• Acid pKa: 3.1617043
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.48889905
• LogD (pH = 7.4): -1.7828804
• Log P: 1.8266472
• Molar Refractivity: 97.5773 cm^3
• Polarizability: 37.51235 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